[(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]carbonitrile

• ChemBase ID: 59067
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: n1c([nH]c(=O)cc1NC#N)N
• Canonical SMILES: Nc1nc(NC#N)cc(=O)[nH]1
• InChI: InChI=1S/C5H5N5O/c6-2-8-3-1-4(11)10-5(7)9-3/h1H,(H4,7,8,9,10,11)
• InChIKey: VPKXFLUAGAEVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)amino]carbonitrile
• IUPAC Traditional name: (2-amino-6-oxo-1H-pyrimidin-4-yl)aminocarbonitrile
• Synonyms: (2-Amino-6-oxo-1,6-dihydropyrimidin-4-yl)cyanamide

Database IDs

• MDL Number: MFCD17267868
• PubChem SID: 162063830
• PubChem CID: 51342137

CALCULATED PROPERTIES

• Acid pKa: 10.742455
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.89866865
• LogD (pH = 7.4): -0.87406665
• Log P: -0.87356526
• Molar Refractivity: 46.818 cm^3
• Polarizability: 13.16762 Å^3
• Polar Surface Area: 103.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false