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

• ChemBase ID: 250002
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)c1ccccc1)C(=O)O)CCC
• Canonical SMILES: CCCn1c(=O)[nH]c(=O)c2c1nc(cc2C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H15N3O4/c1-2-8-20-14-13(15(21)19-17(20)24)11(16(22)23)9-12(18-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,22,23)(H,19,21,24)
• InChIKey: GLAUQFHURQLJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339035
• PubChem SID: 164305912
• PubChem CID: 4962857

CALCULATED PROPERTIES

• Acid pKa: 4.1364427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1786902
• LogD (pH = 7.4): -0.5247882
• Log P: 2.5577877
• Molar Refractivity: 86.3416 cm^3
• Polarizability: 33.399124 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 3.207

Product Information

• Purity: 95%