5-aminopyrimidine-2-carbonitrile

• ChemBase ID: 160472
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: n1c(ncc(c1)N)C#N
• Canonical SMILES: N#Cc1ncc(cn1)N
• InChI: InChI=1S/C5H4N4/c6-1-5-8-2-4(7)3-9-5/h2-3H,7H2
• InChIKey: NOMODHWDBMCWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-aminopyrimidine-2-carbonitrile
• IUPAC Traditional name: 5-aminopyrimidine-2-carbonitrile
• Synonyms: 2-Cyano-5-aminopyrimidine; 2-Cyano-5-pyrimidinamine; 5-Amino-2-cyanopyrimidine; 5-Amino-2-pyrimidinecarbonitrile

Database IDs

• CAS Number: 56621-93-3
• PubChem SID: 162254607
• PubChem CID: 12215995

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1859918
• LogD (pH = 7.4): -0.18599178
• Log P: -0.18599178
• Molar Refractivity: 32.8052 cm^3
• Polarizability: 11.553252 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A629065

5-Amino-2-pyrimidinecarbonitrile is used in the preparation of quinazolines as aurora 2 kinase inhibitors for the treatment of breast and colorectal cancers.