1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile

• ChemBase ID: 85473
• Molecular Formular: C13H9N5O
• Molecular Mass: 251.24346
• Monoisotopic Mass: 251.08070993
• SMILES: n1(c(c(c(c(c1=O)C#N)c1ccccc1)C#N)N)N
• Canonical SMILES: N#Cc1c(c2ccccc2)c(C#N)c(=O)n(c1N)N
• InChI: InChI=1S/C13H9N5O/c14-6-9-11(8-4-2-1-3-5-8)10(7-15)13(19)18(17)12(9)16/h1-5H,16-17H2
• InChIKey: AMMQDORRHGZHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 1,2-diamino-6-oxo-4-phenylpyridine-3,5-dicarbonitrile
• Synonyms: 1,6-diamino-2-oxo-4-phenyl-1,2-dihydropyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD00176143
• PubChem SID: 162072589
• PubChem CID: 338057

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2065869
• LogD (pH = 7.4): 0.20661314
• Log P: 0.20661347
• Molar Refractivity: 79.8745 cm^3
• Polarizability: 25.544237 Å^3
• Polar Surface Area: 119.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true