2,3-Dimethylpyrazine

  • GreenMolBD CID : 94
  • Molecular Formula : C6H8N2
  • Molecular Weight : 108.144
  • Exact Molecular Mass : 108.069
  • IUPAC Name : 2,3-dimethylpyrazine
  • InChI : InChI=1S/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H3
  • InChI Key : OXQOBQJCDNLAPO-UHFFFAOYSA-N
  • Canonical SMILES : CC1=NC=CN=C1C
  • Isomeric SMILES : Cc1c(nccn1)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
4.78469 0.63 -5.138 -9.85627 -0.41888 4.719

4. Compound Reactivity

DLP nRFG nLMR
5 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)
Carcinogen Non-Mutagen Non-Toxic 1.22554 15422.7 0.0737756 Mild Strong Severe Degradable 0.612035 31.9708

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
2,3-DIMETHYLPYRAZINE
5910-89-4
Pyrazine, 2,3-dimethyl-
2,3-Dimethyl-1,4-diazine
Pyrazine, dimethyl-
2,3-Dimethyl-pyrazine
2,3-dimethyl pyrazine
CCRIS 2928
UNII-WHF7883D0V
FEMA No. 3271
2,3-Dimethylpyrazine (natural)
EINECS 227-630-0
OXQOBQJCDNLAPO-UHFFFAOYSA-N
25704-73-8
MFCD00006144
Dimethylpyrazine
PubChem8607
2,3-dmpyz
ACMC-1ARXZ
AC1L2JXE
KSC206S1P
2,3-Dimethylpyrazine, 99%
CHEMBL96425
SCHEMBL151026
WHF7883D0V
ZINC3183
DTXSID4064058
CTK1A6917
FEMA 3271
KS-00000DPQ
MolPort-001-769-723
ACT01753
ANW-33157
AKOS007930710
AM87085
LS-2693
MCULE-4503796486
RP18901
RTR-020514
TRA0020191
VP40015
AJ-08169
AK-35775
AN-20039
BR-35775
HE000196
HE127213
HE357208
KB-67319
SC-05575
ZB000535
2,3-Dimethylpyrazine, >=95%, FCC, FG
DB-003230
ST2409050
TL8003771
TR-020514
FT-0609727
ST51053930
V2346
10D894
M-6206
A832162
2,3-Dimethylpyrazine, analytical reference material
I14-0742
Z940713464
InChI=1/C6H8N2/c1-5-6(2)8-4-3-7-5/h3-4H,1-2H

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2,3-Dimethylpyrazine
Abelmoschus esculentus (L.) Moench Pod 3
Abelmoschus moschatus (L.) Medic. Seed 3
Sesamum indicum L. Seed 8
Tamarindus indica Fruit 12

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

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