2,5-Dimethylpyrazine

  • GreenMolBD CID : 32
  • Molecular Formula : C6H8N2
  • Molecular Weight : 108.144
  • Exact Molecular Mass : 108.069
  • IUPAC Name : 2,5-dimethylpyrazine
  • InChI : InChI=1S/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H3
  • InChI Key : LCZUOKDVTBMCMX-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CN=C(C=N1)C
  • Isomeric SMILES : Cc1cnc(cn1)C
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as pyrazines. These are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.

1.2. Taxonomy Tree

1.3. Alternative Parent

Heteroaromatic compounds; Azacyclic compounds; Organopnictogen compounds; Organonitrogen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Pyrazine; Heteroaromatic compound; Azacycle; Organic nitrogen compound; Organopnictogen compound; Hydrocarbon derivative; Organonitrogen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.09344 25.78 0 2 8 0 6 6 3.1506 159.577 129.875 0.677691

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
4.363688 0 -5.124 -9.81479 -0.43327 4.691

4. Compound Reactivity

DLP nRFG nLMR
6 0 4

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Non-Carcinogen Non-Mutagen Non-Toxic 1.33883 15422.7 0.0565156 Mild Strong Severe Degradable 0.612035 21.989

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2,5-DIMETHYLPYRAZINE
123-32-0
2,5-Dimethyl pyrazine
Pyrazine, 2,5-dimethyl-
2,5-Dimethyl-1,4-diazine
2,5-Dimethylpiazine
2,5-Dimethylparadiazine
2,5-Dimethyl-pyrazine
UNII-V99Y0MUY1Q
FEMA No. 3272
CCRIS 2929
2,5-Dimethylpyrazine (natural)
EINECS 204-618-3
NSC 49139
AI3-60303
PYRAZINE,2,5-DIMETHYL
CHEBI:89762
LCZUOKDVTBMCMX-UHFFFAOYSA-N
SBB058647
MFCD00006147
2.5-dimethylpyrazine
PubChem8608
2, 5-Dimethylpyrazine
AC1L1L8P
V99Y0MUY1Q
SCHEMBL82304
KSC174O4P
2,5-Dimethylpyrazine, 98%
CHEMBL94709
ZINC3182
DTXSID6047652
CTK0H4747
FEMA 3272
WLN: T6N DNJ B1 E1
2,5 and 2,6-dimethyl pyrazine
MolPort-001-769-724
KS-00000DQ6
NSC49139
2,5(2,6)-dimethylpyrazine mixture
ANW-41979
NSC-49139
2,5-Dimethylpyrazine, >=98%, FG
AKOS003368403
CS-W019957
LS-2694
MCULE-2763393473
RL01064
RP18895
RTC-020270
NCGC00184236-01
NCGC00184236-02
2,5-Dimethylpyrazine, analytical standard
AC-10703
AJ-08168
AK-33017
AN-22913
BC651592
BR-33017
CJ-00091
HE019470
HE141986
SC-47137
SY011379
U038
ZB000534
DB-003236
KB-225969
ST2409163
TC-020270
TL8006998
D1526
D2171
FT-0610477
ST45024376
2,5-dimethylpyrazine and 2,6-dimethylpyrazine
23D320
M-6330
A805045
I14-0729
Q-100107
F0001-0364
InChI=1/C6H8N2/c1-5-3-8-6(2)4-7-5/h3-4H,1-2H
25R

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2,5-Dimethylpyrazine
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 3
Mangifera indica Fruit 7
Sesamum indicum L. Seed 8
Tamarindus indica Pulp 10

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
65 DNA polymerase iota POLI Homo sapiens 89.1251 588590

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
252367351AHH Chemical co.,ltdSource URLSource DetailMT-10992Source Record URL
321914175AcadechemSource URLSource DetailACDS-031657Source Record URL
3593851941717 CheMall CorporationSource URLSource DetailBG04138143Source Record URL
3618863331717 CheMall CorporationSource URLSource DetailBG05332680Source Record URL
3603073701717 CheMall CorporationSource URLSource DetailBG07148658Source Record URL
346410793King ScientificSource URLSource DetailKS-00000DQ6Source Record URL
163802474King ScientificSource URLSource DetailKSC174O4PSource Record URL
162186548AK Scientific, Inc. (AKSCI)Source URLSource DetailU038Source Record URL
315340487Life ChemicalsSource URLSource DetailF0001-0364Source Record URL
255392114OXCHEM CORPORATIONSource URLSource DetailAX8003685Source Record URL
318359438CambridgeChemSource URLSource DetailB3685Source Record URL
104310390ABI ChemSource URLSource DetailAC1L1L8PSource Record URL
252404808MolepediaSource URLSource DetailM90004564PSource Record URL
87568013TCI (Tokyo Chemical Industry)Source URLSource DetailD1526Source Record URL
87568611TCI (Tokyo Chemical Industry)Source URLSource DetailD2171Source Record URL
340546442Activate ScientificSource URLSource DetailAS32244Source Record URL
57311121NovoSeekSource URLSource Detail31252Source Record URL
374149009AA BLOCKSSource URLSource DetailAA000JTJSource Record URL
316604069ParchemSource URLSource Detail1849Source Record URL
316971564ParchemSource URLSource Detail37603Source Record URL
318037373iChemical Technology USA IncSource URLSource DetailEBD32290Source Record URL
85175426ISpharmSource URLSource DetailI14-0729Source Record URL
374015580Combi-BlocksSource URLSource DetailOR-0214Source Record URL
348646098Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0164249Source Record URL
152199746Oakwood ProductsSource URLSource Detail002729Source Record URL
255344698BiosynthSource URLSource DetailQ-100107Source Record URL
174526797WutechSource URLSource DetailRL01064Source Record URL
174550072WutechSource URLSource DetailRP18895Source Record URL
165745556MculeSource URLSource DetailMCULE-2763393473Source Record URL
185969636Aurum Pharmatech LLCSource URLSource DetailM-6330Source Record URL
160809479AnwardSource URLSource DetailANW-41979Source Record URL
250175573Green Chempharm IncSource URLSource Detail50-2951Source Record URL
341832755OChemSource URLSource Detail2586Source Record URL
322086234Pi ChemicalsSource URLSource DetailPI-29099Source Record URL
223656669AN PharmaTechSource URLSource DetailAN-22913Source Record URL
88812708MolPortSource URLSource DetailMolPort-001-769-724Source Record URL
92710130Hangzhou APIChem TechnologySource URLSource DetailAC-10703Source Record URL
24850501Sigma-AldrichSource URLSource Detail175420_ALDRICHSource Record URL
329769293Sigma-AldrichSource URLSource Detail84233_SIALSource Record URL
24901599Sigma-AldrichSource URLSource DetailW327204_ALDRICHSource Record URL
354270386Key Organics/BIONETSource URLSource DetailAS-17251Source Record URL
126613882ChemMolSource URLSource Detail1035462Source Record URL
126632167ChemMolSource URLSource Detail30100661Source Record URL
126646386ChemMolSource URLSource Detail44012673Source Record URL
126677043ChemMolSource URLSource Detail49415692Source Record URL
152247602CAPOTSource URLSource Detail8608Source Record URL
136907978CAPOTSource URLSource DetailPubChem8608Source Record URL
174480623BerrChemSource URLSource DetailBR-33017Source Record URL
252050121Bide Pharmatech Ltd.Source URLSource DetailBD3685Source Record URL
223519162A&J Pharmtech CO., LTD.Source URLSource DetailAJ-08168Source Record URL
223485445A&J Pharmtech CO., LTD.Source URLSource DetailCJ-00091Source Record URL
223454603A&J Pharmtech CO., LTD.Source URLSource DetailZB000534Source Record URL
223249706Accela ChemBio Inc.Source URLSource DetailSY011379Source Record URL
319484125eNovation ChemicalsSource URLSource DetailD545065Source Record URL
316393677abcr GmbHSource URLSource DetailAB112646Source Record URL
316580716abcr GmbHSource URLSource DetailAB402782Source Record URL
196110854BoerchemSource URLSource DetailBC651592Source Record URL
143433098TimTecSource URLSource DetailSBB058647Source Record URL
144020949TimTecSource URLSource DetailST45024376Source Record URL
312281272NORRIS PHARMSource URLSource DetailTH-D01378Source Record URL
56404327Hangzhou Trylead Chemical TechnologySource URLSource DetailTL8006998Source Record URL
249792676Day BiochemSource URLSource DetailDAYBIOCHEM43882Source Record URL
85085589MP BiomedicalsSource URLSource Detail150949Source Record URL
172875398Nanjing KaimuboSource URLSource DetailKB-225969Source Record URL
164795633Finetech Industry LimitedSource URLSource DetailFT-0610477Source Record URL
163303524ChemTikSource URLSource DetailCTK0H4747Source Record URL
348351929AbaChemSceneSource URLSource DetailCS-W019957Source Record URL
342426288Wubei-BiochemSource URLSource DetailWB052859SUSource Record URL
204415643TractusSource URLSource DetailRTC-020270Source Record URL
99214412TractusSource URLSource DetailTC-020270Source Record URL
254807152Achemo Scientific LimitedSource URLSource DetailAC-23458Source Record URL
354293835Chemenu Inc.Source URLSource DetailCM120369Source Record URL
318241712Yuhao ChemicalSource URLSource DetailJZ0984Source Record URL
201501172Debye Scientific Co., LtdSource URLSource DetailDB-003236Source Record URL
346682545LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00173342Source Record URL
355084324MuseChemSource URLSource DetailM067381Source Record URL
131296629Amadis ChemicalSource URLSource DetailA805045Source Record URL
251891121labseekerSource URLSource DetailSC-47137Source Record URL
319438411Hefei Hirisun Pharmatech Co., LtdSource URLSource DetailHR080608Source Record URL
3137202ChemExper Chemical DirectorySource URLSource DetailHaE@@@YJY^f@``@@Source Record URL
107915607AKos Consulting & SolutionsSource URLSource DetailAKOS003368403Source Record URL
249829562SyntreeSource URLSource DetailST2409163Source Record URL
255513515ZINCSource URLSource DetailZINC3182Source Record URL
275869692BePharm Ltd.Source URLSource DetailB3685Source Record URL
250190194Founder PharmaSource URLSource DetailFD05605Source Record URL
170688380Angene ChemicalSource URLSource DetailAGN-PC-0CVKTWSource Record URL
363910610AEchem Scientific Corporation, USASource URLSource DetailAE052451Source Record URL
312633496BiocoreSource URLSource DetailBIE055555Source Record URL
162034273Chembase.cnSource URLSource Detail68542Source Record URL
318313304Chem-Space.com DatabaseSource URLSource DetailCSC000210941Source Record URL