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

• ChemBase ID: 255117
• Molecular Formular: C13H13N3O4
• Molecular Mass: 275.26002
• Monoisotopic Mass: 275.09060591
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)C1CC1)C(=O)O)CC
• Canonical SMILES: CCn1c(=O)[nH]c(=O)c2c1nc(cc2C(=O)O)C1CC1
• InChI: InChI=1S/C13H13N3O4/c1-2-16-10-9(11(17)15-13(16)20)7(12(18)19)5-8(14-10)6-3-4-6/h5-6H,2-4H2,1H3,(H,18,19)(H,15,17,20)
• InChIKey: WGKBBEVJIBGVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08753971
• PubChem SID: 164311027
• PubChem CID: 18802062

CALCULATED PROPERTIES

• Acid pKa: 4.1443563
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4582259
• LogD (pH = 7.4): -2.1635308
• Log P: 0.913356
• Molar Refractivity: 69.0441 cm^3
• Polarizability: 25.469837 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.523

Product Information

• Purity: 95%