4-amino-2-(pyridin-2-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 76339
• Molecular Formular: C10H7N5
• Molecular Mass: 197.19608
• Monoisotopic Mass: 197.07014525
• SMILES: n1c(nc(c(c1)C#N)N)c1ncccc1
• Canonical SMILES: N#Cc1cnc(nc1N)c1ccccn1
• InChI: InChI=1S/C10H7N5/c11-5-7-6-14-10(15-9(7)12)8-3-1-2-4-13-8/h1-4,6H,(H2,12,14,15)
• InChIKey: LCQNWAJTDIKVMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(pyridin-2-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-(pyridin-2-yl)pyrimidine-5-carbonitrile
• Synonyms: 4-Amino-5-cyano-2-(pyridin-2-yl)pyrimidine

Database IDs

• CAS Number: 175205-75-1
• MDL Number: MFCD02091515
• PubChem SID: 162041245
• PubChem CID: 2735307

CALCULATED PROPERTIES

• Acid pKa: 18.108387
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2506334
• LogD (pH = 7.4): 1.2506831
• Log P: 1.2506837
• Molar Refractivity: 66.34 cm^3
• Polarizability: 20.8968 Å^3
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant