IMPPAT Phytochemical information: 
2-Ethenyl-6-methylpyrazine

2-Ethenyl-6-methylpyrazine
Summary

SMILES: Cc1cncc(n1)C=C
InChI: InChI=1S/C7H8N2/c1-3-7-5-8-4-6(2)9-7/h3-5H,1H2,2H3
InChIKey: KZXOOWGVLDEHDT-UHFFFAOYSA-N
DeepSMILES: Cccnccn6)C=C
Scaffold Graph/Node/Bond level: c1cnccn1
Scaffold Graph/Node level: C1CNCCN1
Scaffold Graph level: C1CCCCC1
Functional groups: cC=C; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazines
ClassyFire Subclass: Pyrazines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Peptide alkaloids
NP Classifier Class: Pyrazine and Piperazine alkaloids
Synonymous chemical names:
2-methyl-6-vinylpyrazine
External chemical identifiers:
CID:CID_518838; ZINC:ZINC000032149475; SureChEMBL:SCHEMBL5212754; MolPort-035-868-643
Chemical structure download


2-Ethenyl-6-methylpyrazine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 120.16
Log P RDKit 1.43
Topological polar surface area (Å2) RDKit 25.78
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 7
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 6
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.14
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2-Ethenyl-6-methylpyrazine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.56


2-Ethenyl-6-methylpyrazine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.33
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No