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

• ChemBase ID: 255228
• Molecular Formular: C15H11N3O4
• Molecular Mass: 297.26554
• Monoisotopic Mass: 297.07495585
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)c1ccccc1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(nc2c1c(=O)[nH]c(=O)n2C)c1ccccc1
• InChI: InChI=1S/C15H11N3O4/c1-18-12-11(13(19)17-15(18)22)9(14(20)21)7-10(16-12)8-5-3-2-4-6-8/h2-7H,1H3,(H,20,21)(H,17,19,22)
• InChIKey: DENKARDJQJWKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08436277
• PubChem SID: 164311138
• PubChem CID: 18802050

CALCULATED PROPERTIES

• Acid pKa: 4.136537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29945064
• LogD (pH = 7.4): -1.4039361
• Log P: 1.6784574
• Molar Refractivity: 77.069 cm^3
• Polarizability: 29.729643 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.149

Product Information

• Purity: 95%