methyl 1,3-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylate

• ChemBase ID: 116762
• Molecular Formular: C11H11N3O5
• Molecular Mass: 265.22214
• Monoisotopic Mass: 265.06987047
• SMILES: c12c(n(c(=O)n(c1=O)C)C)[nH]c(=O)cc2C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)[nH]c2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C11H11N3O5/c1-13-8-7(9(16)14(2)11(13)18)5(10(17)19-3)4-6(15)12-8/h4H,1-3H3,(H,12,15)
• InChIKey: XYELLQRXGRPSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 1,3-dimethyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-5-carboxylate
• Synonyms: methyl 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD09463151
• PubChem SID: 162101855
• PubChem CID: 294685

CALCULATED PROPERTIES

• Acid pKa: 8.855852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0905646
• LogD (pH = 7.4): -1.1036078
• Log P: -1.0903951
• Molar Refractivity: 72.5849 cm^3
• Polarizability: 23.665897 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.863

Product Information

• Purity: 95+%