2-Methyl-6-vinylpyrazine

  • GreenMolBD CID : 42
  • Molecular Formula : C7H8N2
  • Molecular Weight : 120.155
  • Exact Molecular Mass : 120.069
  • IUPAC Name : 2-ethenyl-6-methylpyrazine
  • InChI : InChI=1S/C7H8N2/c1-3-7-5-8-4-6(2)9-7/h3-5H,1H2,2H3
  • InChI Key : KZXOOWGVLDEHDT-UHFFFAOYSA-N
  • Canonical SMILES : CC1=NC(=CN=C1)C=C
  • Isomeric SMILES : Cc1cncc(n1)C=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
1.42802 25.78 0 2 9 1 6 6 3.686 178.105 145.683 0.674631

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
31.897319 0.31 -5.153 -9.5727 -0.7334 4.42

4. Compound Reactivity

DLP nRFG nLMR
4 0 3

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 0.826567 27184.4 0.0280554 Mild Strong Severe Non-Degradable 0.0600321 13.1033

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
Pyrazine, 2-ethenyl-6-methyl-
2-Methyl-6-vinylpyrazine
2-Ethenyl-6-methylpyrazine
Pyrazine, 2-methyl-6-vinyl-
13925-09-2
AC1LAR9Z
6-methyl-2-vinylpyrazine
2-Vinyl-6-methylpyrazine
2-ethenyl-6-methyl pyrazine
SCHEMBL5212754
CTK0F2554
KZXOOWGVLDEHDT-UHFFFAOYSA-N
MolPort-035-868-643
ZINC32149475
AKOS028111518
HE309387
SC-49120

8. Compound in Different Plants

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

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
374193707AA BLOCKSSource URLSource DetailAA007KV2Source Record URL
304745925Aurora Fine Chemicals LLCSource URLSource DetailA30.254.922Source Record URL
109761483ABI ChemSource URLSource DetailAC1LAR9ZSource Record URL
316997287MolPortSource URLSource DetailMolPort-035-868-643Source Record URL
251875307labseekerSource URLSource DetailSC-49120Source Record URL
260057550ZINCSource URLSource DetailZINC32149475Source Record URL
162456809ChemTikSource URLSource DetailCTK0F2554Source Record URL
3587880981717 CheMall CorporationSource URLSource DetailBG03539577Source Record URL
3603171361717 CheMall CorporationSource URLSource DetailBG07158424Source Record URL
342425809Wubei-BiochemSource URLSource DetailWB048770SUSource Record URL
347637610LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN01813706Source Record URL
370091368AmbinterSource URLSource DetailAmb24366704Source Record URL
320553036AKos Consulting & SolutionsSource URLSource DetailAKOS028111518Source Record URL
348738786Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0256937Source Record URL
355096721MuseChemSource URLSource DetailR033362Source Record URL
252297344AHH Chemical co.,ltdSource URLSource DetailMB-15157Source Record URL
318682930Chem-Space.com DatabaseSource URLSource DetailCSC010365357Source Record URL
313440076ChemhereSource URLSource DetailAchem047566Source Record URL