ethyl 1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylate

• ChemBase ID: 254963
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: c12n(c(=O)[nH]c(=O)c1ccc(n2)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1ccc2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C11H11N3O4/c1-3-18-10(16)7-5-4-6-8(12-7)14(2)11(17)13-9(6)15/h4-5H,3H2,1-2H3,(H,13,15,17)
• InChIKey: WZVXJHKTEWFGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-2,4-dioxo-3H-pyrido[2,3-d]pyrimidine-7-carboxylate
• Synonyms: ethyl 1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-7-carboxylate

Database IDs

• MDL Number: MFCD09863444
• PubChem SID: 164310873
• PubChem CID: 25489710

CALCULATED PROPERTIES

• Acid pKa: 9.064261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5338169
• LogD (pH = 7.4): 0.5247332
• Log P: 0.533934
• Molar Refractivity: 61.4505 cm^3
• Polarizability: 22.847103 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.229

Product Information

• Purity: 95%