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

• ChemBase ID: 255035
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(cc(n2)C1CC1)C(=O)O)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)[nH]c(=O)c2c1nc(cc2C(=O)O)C1CC1)C
• InChI: InChI=1S/C15H17N3O4/c1-7(2)6-18-12-11(13(19)17-15(18)22)9(14(20)21)5-10(16-12)8-3-4-8/h5,7-8H,3-4,6H2,1-2H3,(H,20,21)(H,17,19,22)
• InChIKey: UEPTUOSDEZPFLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-cyclopropyl-1-(2-methylpropyl)-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-cyclopropyl-1-(2-methylpropyl)-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-5-carboxylic acid
• Synonyms: 7-cyclopropyl-1-isobutyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylic acid

Database IDs

• MDL Number: MFCD09971386
• PubChem SID: 164310945
• PubChem CID: 25584999

CALCULATED PROPERTIES

• Acid pKa: 4.144342
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.42925578
• LogD (pH = 7.4): -1.2760617
• Log P: 1.8008512
• Molar Refractivity: 78.0397 cm^3
• Polarizability: 29.112177 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%