5-ethyl-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 241604
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: n1(c(=O)n(c2c(c1=O)c(c(C(=O)O)cn2)CC)C)C
• Canonical SMILES: CCc1c(cnc2c1c(=O)n(C)c(=O)n2C)C(=O)O
• InChI: InChI=1S/C12H13N3O4/c1-4-6-7(11(17)18)5-13-9-8(6)10(16)15(3)12(19)14(9)2/h5H,4H2,1-3H3,(H,17,18)
• InChIKey: LQJNQIJNCPMCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-ethyl-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 5-ethyl-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD12556076
• PubChem SID: 164297514
• PubChem CID: 28743373

CALCULATED PROPERTIES

• Acid pKa: 3.528705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1393814
• LogD (pH = 7.4): -2.5403247
• Log P: 0.82704777
• Molar Refractivity: 66.8437 cm^3
• Polarizability: 24.352217 Å^3
• Polar Surface Area: 90.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.819

Product Information

• Purity: 95%