4-aminopyrimidine-2-carbonitrile

• ChemBase ID: 803937
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: c1c(nc(nc1)C#N)N
• Canonical SMILES: Nc1ccnc(n1)C#N
• InChI: InChI=1S/C5H4N4/c6-3-5-8-2-1-4(7)9-5/h1-2H,(H2,7,8,9)
• InChIKey: MRINWLDDTZFLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyrimidine-2-carbonitrile
• IUPAC Traditional name: 4-aminopyrimidine-2-carbonitrile
• Synonyms: 2-PYRIMIDINECARBONITRILE, 4-AMINO-

Database IDs

• CAS Number: 245321-46-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.440244
• LogD (pH = 7.4): 0.4403816
• Log P: 0.44038332
• Molar Refractivity: 33.1187 cm^3
• Polarizability: 11.548879 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%