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

• ChemBase ID: 255073
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(cc(n2)C(C)C)C(=O)O)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)[nH]c(=O)c2c1nc(cc2C(=O)O)C(C)C)C
• InChI: InChI=1S/C15H19N3O4/c1-7(2)6-18-12-11(13(19)17-15(18)22)9(14(20)21)5-10(16-12)8(3)4/h5,7-8H,6H2,1-4H3,(H,20,21)(H,17,19,22)
• InChIKey: ZSKISIZGBLPYRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09317580
• PubChem SID: 164310983
• PubChem CID: 17554205

CALCULATED PROPERTIES

• Acid pKa: 4.144601
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.89322424
• LogD (pH = 7.4): -0.8121179
• Log P: 2.2645772
• Molar Refractivity: 79.8419 cm^3
• Polarizability: 29.82104 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.935

Product Information

• Purity: 95%