7-amino-N'-[(1E)-(3,4-dihydroxyphenyl)methylidene]-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carbohydrazide

• ChemBase ID: 188251
• Molecular Formular: C17H16N6O5
• Molecular Mass: 384.34614
• Monoisotopic Mass: 384.11821764
• SMILES: n1(c2c(c(=O)n(c1=O)C)cc(c(n2)N)C(=O)N/N=C/c1cc(c(cc1)O)O)C
• Canonical SMILES: O=C(c1cc2c(=O)n(C)c(=O)n(c2nc1N)C)N/N=C/c1ccc(c(c1)O)O
• InChI: InChI=1S/C17H16N6O5/c1-22-14-10(16(27)23(2)17(22)28)6-9(13(18)20-14)15(26)21-19-7-8-3-4-11(24)12(25)5-8/h3-7,24-25H,1-2H3,(H2,18,20)(H,21,26)/b19-7+
• InChIKey: WBHRQDHDSQSPEM-FBCYGCLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-N'-[(1E)-(3,4-dihydroxyphenyl)methylidene]-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carbohydrazide
• IUPAC Traditional name: 7-amino-N'-[(1E)-(3,4-dihydroxyphenyl)methylidene]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbohydrazide

Database IDs

• PubChem SID: 164244161
• PubChem CID: 6081431

CALCULATED PROPERTIES

• Acid pKa: 8.872162
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.0095342
• LogD (pH = 7.4): 0.9956987
• Log P: 1.0097647
• Molar Refractivity: 101.0985 cm^3
• Polarizability: 35.790176 Å^3
• Polar Surface Area: 161.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds