4-amino-2-oxo-1,2-dihydropyrimidine-5-carbonitrile

• ChemBase ID: 113875
• Molecular Formular: C5H4N4O
• Molecular Mass: 136.11146
• Monoisotopic Mass: 136.03851077
• SMILES: n1c(c(c[nH]c1=O)C#N)N
• Canonical SMILES: Nc1nc(=O)[nH]cc1C#N
• InChI: InChI=1S/C5H4N4O/c6-1-3-2-8-5(10)9-4(3)7/h2H,(H3,7,8,9,10)
• InChIKey: KFDKBQHGALFUAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-oxo-1,2-dihydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-2-oxo-1H-pyrimidine-5-carbonitrile
• Synonyms: 4-Amino-2-oxo-1,2-dihydro-pyrimidine-5-carbonitrile; 4-amino-2-oxo-1,2-dihydropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 16462-28-5
• MDL Number: MFCD00767571
• PubChem SID: 162098943
• PubChem CID: 910101

CALCULATED PROPERTIES

• Acid pKa: 6.104551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5099809
• LogD (pH = 7.4): -2.230507
• Log P: -1.4257076
• Molar Refractivity: 33.0021 cm^3
• Polarizability: 11.99772 Å^3
• Polar Surface Area: 91.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.235

Product Information

• Purity: 95+%