2-amino-4-phenylpyrimidine-5-carbonitrile

• ChemBase ID: 813218
• Molecular Formular: C11H8N4
• Molecular Mass: 196.20802
• Monoisotopic Mass: 196.07489628
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C#N
• Canonical SMILES: N#Cc1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C11H8N4/c12-6-9-7-14-11(13)15-10(9)8-4-2-1-3-5-8/h1-5,7H,(H2,13,14,15)
• InChIKey: JYBNISLZUQBVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-amino-4-phenylpyrimidine-5-carbonitrile
• Synonyms: 2-AMINO-4-PHENYLPYRIMIDINE-5-CARBONITRILE

Database IDs

• CAS Number: 264927-84-6

CALCULATED PROPERTIES

• Acid pKa: 16.120878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7887613
• LogD (pH = 7.4): 1.7887673
• Log P: 1.7887675
• Molar Refractivity: 57.8545 cm^3
• Polarizability: 22.484558 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%