4-[(4-oxo-1,4-dihydropyrimidin-2-yl)amino]benzonitrile

• ChemBase ID: 797151
• Molecular Formular: C11H8N4O
• Molecular Mass: 212.20742
• Monoisotopic Mass: 212.0698109
• SMILES: c1(ccc(cc1)Nc1nc(=O)cc[nH]1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Nc1[nH]ccc(=O)n1
• InChI: InChI=1S/C11H8N4O/c12-7-8-1-3-9(4-2-8)14-11-13-6-5-10(16)15-11/h1-6H,(H2,13,14,15,16)
• InChIKey: BBNOJNASJQRRSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-oxo-1,4-dihydropyrimidin-2-yl)amino]benzonitrile
• IUPAC Traditional name: 4-[(4-oxo-1H-pyrimidin-2-yl)amino]benzonitrile
• Synonyms: 4-((4-Oxo-1,4-dihydropyriMidin-2-yl)aMino)benzonitrile

Database IDs

• CAS Number: 189956-45-4

CALCULATED PROPERTIES

• Acid pKa: 12.035731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.91370726
• LogD (pH = 7.4): 0.91369873
• Log P: 0.9137079
• Molar Refractivity: 60.0031 cm^3
• Polarizability: 21.635475 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%