7-cyclopropyl-2,4-dioxo-1-phenyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid

• ChemBase ID: 58632
• Molecular Formular: C17H13N3O4
• Molecular Mass: 323.30282
• Monoisotopic Mass: 323.09060591
• SMILES: c1c(nc2c(c1C(=O)O)c(=O)[nH]c(=O)n2c1ccccc1)C1CC1
• Canonical SMILES: OC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2c1ccccc1)C1CC1
• InChI: InChI=1S/C17H13N3O4/c21-15-13-11(16(22)23)8-12(9-6-7-9)18-14(13)20(17(24)19-15)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,22,23)(H,19,21,24)
• InChIKey: BQNZTMUWSWSUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopropyl-2,4-dioxo-1-phenyl-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-cyclopropyl-2,4-dioxo-1-phenyl-3H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 7-Cyclopropyl-2,4-dioxo-1-phenyl-1,2,3,4-tetrahy-dropyrido[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD15146550
• PubChem SID: 162063395
• PubChem CID: 46318407

CALCULATED PROPERTIES

• Acid pKa: 4.1430902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84171957
• LogD (pH = 7.4): -0.8647086
• Log P: 2.2145064
• Molar Refractivity: 84.0731 cm^3
• Polarizability: 31.285666 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false