1,6-diamino-4-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile

• ChemBase ID: 85476
• Molecular Formular: C15H13N5O3
• Molecular Mass: 311.29542
• Monoisotopic Mass: 311.1018393
• SMILES: n1(c(c(c(c(c1=O)C#N)c1cc(c(cc1)OC)OC)C#N)N)N
• Canonical SMILES: COc1cc(ccc1OC)c1c(C#N)c(N)n(c(=O)c1C#N)N
• InChI: InChI=1S/C15H13N5O3/c1-22-11-4-3-8(5-12(11)23-2)13-9(6-16)14(18)20(19)15(21)10(13)7-17/h3-5H,18-19H2,1-2H3
• InChIKey: VWANSESPTGHPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-diamino-4-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile
• IUPAC Traditional name: 1,2-diamino-4-(3,4-dimethoxyphenyl)-6-oxopyridine-3,5-dicarbonitrile
• Synonyms: 1,6-diamino-4-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydropyridine-3,5-dicarbonitrile

Database IDs

• MDL Number: MFCD00496576
• PubChem SID: 162072592
• PubChem CID: 2795398

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.10875564
• LogD (pH = 7.4): -0.1087294
• Log P: -0.108729064
• Molar Refractivity: 92.8009 cm^3
• Polarizability: 30.627254 Å^3
• Polar Surface Area: 138.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true