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

• ChemBase ID: 255277
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: c12n(c(=O)[nH]c(=O)c1c(cc(n2)C(C)C)C(=O)O)CC
• Canonical SMILES: CCn1c(=O)[nH]c(=O)c2c1nc(cc2C(=O)O)C(C)C
• InChI: InChI=1S/C13H15N3O4/c1-4-16-10-9(11(17)15-13(16)20)7(12(18)19)5-8(14-10)6(2)3/h5-6H,4H2,1-3H3,(H,18,19)(H,15,17,20)
• InChIKey: MJKPBWIDJWASIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08753970
• PubChem SID: 164311187
• PubChem CID: 18802061

CALCULATED PROPERTIES

• Acid pKa: 4.144615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.0057425406
• LogD (pH = 7.4): -1.6995873
• Log P: 1.3770819
• Molar Refractivity: 70.8463 cm^3
• Polarizability: 26.173971 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.007

Product Information

• Purity: 95%