2,6-Dimethylpyrazine

  • GreenMolBD CID : 33
  • Molecular Formula : C6H8N2
  • Molecular Weight : 108.144
  • Exact Molecular Mass : 108.069
  • IUPAC Name : 2,6-dimethylpyrazine
  • InChI : InChI=1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3
  • InChI Key : HJFZAYHYIWGLNL-UHFFFAOYSA-N
  • Canonical SMILES : CC1=CN=CC(=N1)C
  • Isomeric SMILES : Cc1cncc(n1)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
4.388488 0.42 -5.142 -9.85802 -0.42642 4.716

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 Mutagen Non-Toxic 0.911619 23930.3 0.0488429 Mild Strong Severe Non-Degradable 0.612035 27.9886

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
2,6-DIMETHYLPYRAZINE
108-50-9
Pyrazine, 2,6-dimethyl-
3,5-Dimethylpyrazine
2,6-Dimethylpiazine
2,6-Dimethylparadiazine
2,6-Dimethyl-1,4-diazine
2,6-dimethyl pyrazine
CCRIS 2930
UNII-N77Q72C9I3
FEMA No. 3273
2,6-Dimethylpyrazine (natural)
2,6-dimethyl paradiazine
EINECS 203-589-4
HJFZAYHYIWGLNL-UHFFFAOYSA-N
PubChem8609
2,6-dimethyl-pyrazine
AC1L1PWC
AC1Q4WNX
dimethylpyrazine, 2,6-
ACMC-1BRC8
KSC493I1L
2,6-Dimethylpyrazine, 98%
SCHEMBL110425
2,6-dioxaspiro[3,3]heptane
SCHEMBL7120213
Jsp000724
DTXSID5047619
CHEBI:89791
FEMA 3273
MolPort-002-462-001
N77Q72C9I3
ZINC404377
ACN-S003333
EBD40257
KS-00000DQ5
ANW-15951
MFCD00006148
2,6-Dimethylpyrazine, >=98%, FG
AKOS006220715
LS-2695
RP18898
VP40023
2,6-Dimethylpyrazine, analytical standard
AC-23626
AJ-22362
AK-73109
AN-22515
BR-73109
HE000199
HE142305
L130
SC-00303
ZB013514
DB-003244
KB-166064
ST2409219
TC-020278
TX-016216
D1527
FT-0631605
ST51051642
08D509
M-5463
I01-1853
Q-100050
F0001-0172
InChI=1/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2,6-Dimethylpyrazine
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 3
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

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
291232595Aurora Fine Chemicals LLCSource URLSource DetailK14.751.309Source Record URL
206258854Vesino Industrial Co., LtdSource URLSource DetailVP40023Source Record URL
374175429AA BLOCKSSource URLSource DetailAA003G2ZSource Record URL
318254999Chem-Space.com DatabaseSource URLSource DetailCSC000033467Source Record URL
85085590MP BiomedicalsSource URLSource Detail150950Source Record URL
223531533A&J Pharmtech CO., LTD.Source URLSource DetailAJ-22362Source Record URL
223467583A&J Pharmtech CO., LTD.Source URLSource DetailZB013514Source Record URL
255398163OXCHEM CORPORATIONSource URLSource DetailAX8010009Source Record URL
354293836Chemenu Inc.Source URLSource DetailCM120370Source Record URL
162179614AK Scientific, Inc. (AKSCI)Source URLSource DetailL130Source Record URL
174550074WutechSource URLSource DetailRP18898Source Record URL
346410769King ScientificSource URLSource DetailKS-00000DQ5Source Record URL
163809506King ScientificSource URLSource DetailKSC493I1LSource Record URL
170688382Angene ChemicalSource URLSource DetailAGN-PC-0CVKTYSource Record URL
347812238Life ChemicalsSource URLSource DetailF0001-0172Source Record URL
318042056iChemical Technology USA IncSource URLSource DetailEBD40257Source Record URL
162036332Chembase.cnSource URLSource Detail70617Source Record URL
90406353MolPortSource URLSource DetailMolPort-002-462-001Source Record URL
3133055ChemExper Chemical DirectorySource URLSource DetailHaE@@@yJYfn@b@@@Source Record URL
312633044BiocoreSource URLSource DetailBIE060969Source Record URL
164815399Finetech Industry LimitedSource URLSource DetailFT-0631605Source Record URL
316414086abcr GmbHSource URLSource DetailAB147127Source Record URL
312297485NORRIS PHARMSource URLSource DetailTH-D22778Source Record URL
162271841AchemicaSource URLSource DetailACMC-1BRC8Source Record URL
3593851951717 CheMall CorporationSource URLSource DetailBG04138144Source Record URL
3603073741717 CheMall CorporationSource URLSource DetailBG07148662Source Record URL
252404401MolepediaSource URLSource DetailM90003534PSource Record URL
57324612NovoSeekSource URLSource Detail7938Source Record URL
160783452AnwardSource URLSource DetailANW-15951Source Record URL
174477255BerrChemSource URLSource DetailBR-73109Source Record URL
250203806Founder PharmaSource URLSource DetailFD19534Source Record URL
329594286ChemShuttleSource URLSource Detail155842Source Record URL
318359397CambridgeChemSource URLSource DetailB10009Source Record URL
255714813ZINCSource URLSource DetailZINC404377Source Record URL
104316425ABI ChemSource URLSource DetailAC1L1PWCSource Record URL
117521439ABI ChemSource URLSource DetailAC1Q4WNXSource Record URL
275872660BePharm Ltd.Source URLSource DetailB10009Source Record URL
355085155MuseChemSource URLSource DetailM068563Source Record URL
249829618SyntreeSource URLSource DetailST2409219Source Record URL
346685111LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00176881Source Record URL
354268180Key Organics/BIONETSource URLSource DetailAS-14441Source Record URL
329756271Sigma-AldrichSource URLSource Detail42793_SIALSource Record URL
24893550Sigma-AldrichSource URLSource DetailD181803_ALDRICHSource Record URL
24901600Sigma-AldrichSource URLSource DetailW327301_ALDRICHSource Record URL
87568014TCI (Tokyo Chemical Industry)Source URLSource DetailD1527Source Record URL
316965161ParchemSource URLSource Detail25289Source Record URL
316971566ParchemSource URLSource Detail37605Source Record URL
316605099ParchemSource URLSource Detail7164Source Record URL
85171677ISpharmSource URLSource DetailI01-1853Source Record URL
99214420TractusSource URLSource DetailTC-020278Source Record URL
204415038TractusSource URLSource DetailTX-016216Source Record URL
126613883ChemMolSource URLSource Detail1035463Source Record URL
126620441ChemMolSource URLSource Detail30116312Source Record URL
126655035ChemMolSource URLSource Detail44004024Source Record URL
126676651ChemMolSource URLSource Detail49415300Source Record URL
254752843Achemo Scientific LimitedSource URLSource DetailAC-13453Source Record URL
103111918AAA ChemistrySource URLSource DetailAR-1D5051Source Record URL
223435151Wolves R&D chemicalSource URLSource DetailEBD40257Source Record URL
250180468Green Chempharm IncSource URLSource Detail50-7944Source Record URL
340549478Activate ScientificSource URLSource DetailAS24173Source Record URL
137292858Acorn PharmaTech Product ListSource URLSource DetailACN-S003333Source Record URL
252367350AHH Chemical co.,ltdSource URLSource DetailMT-10991Source Record URL
223654288AN PharmaTechSource URLSource DetailAN-22515Source Record URL
354702518AbaChemSceneSource URLSource DetailCS-W021530Source Record URL
342425805Wubei-BiochemSource URLSource DetailWB057594SUSource Record URL
341832754OChemSource URLSource Detail2585Source Record URL
132503342AKos Consulting & SolutionsSource URLSource DetailAKOS006220715Source Record URL
93617227Jamson Pharmachem TechnologySource URLSource DetailJsp000724Source Record URL
316902797Hangzhou APIChem TechnologySource URLSource DetailAC-23626Source Record URL
251885387labseekerSource URLSource DetailSC-00303Source Record URL
152247601CAPOTSource URLSource Detail8609Source Record URL
136907979CAPOTSource URLSource DetailPubChem8609Source Record URL
252032250Bide Pharmatech Ltd.Source URLSource DetailBD10009Source Record URL
117648037Oakwood ProductsSource URLSource Detail002730Source Record URL
319489579eNovation ChemicalsSource URLSource DetailK11446Source Record URL
185969824Aurum Pharmatech LLCSource URLSource DetailM-5463Source Record URL
348541621Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0059772Source Record URL
374015709Combi-BlocksSource URLSource DetailOR-0358Source Record URL
172828878Nanjing KaimuboSource URLSource DetailKB-166064Source Record URL
201501180Debye Scientific Co., LtdSource URLSource DetailDB-003244Source Record URL
321914176AcadechemSource URLSource DetailACDS-031658Source Record URL
322070300Pi ChemicalsSource URLSource DetailPI-11052Source Record URL
255344643BiosynthSource URLSource DetailQ-100050Source Record URL