ethyl 1,3-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 116761
• Molecular Formular: C12H13N3O5
• Molecular Mass: 279.24872
• Monoisotopic Mass: 279.08552053
• SMILES: c12c(c(=O)n(c(=O)n1C)C)cc(c(=O)[nH]2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(=O)n(C)c(=O)n(c2[nH]c1=O)C
• InChI: InChI=1S/C12H13N3O5/c1-4-20-11(18)7-5-6-8(13-9(7)16)14(2)12(19)15(3)10(6)17/h5H,4H2,1-3H3,(H,13,16)
• InChIKey: ZMLHVHPGOLIAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-dimethyl-2,4,7-trioxo-1H,2H,3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: ethyl 1,3-dimethyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• Synonyms: ethyl 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD16631743
• PubChem SID: 162101045
• PubChem CID: 12267913

CALCULATED PROPERTIES

• Acid pKa: 8.606431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58169895
• LogD (pH = 7.4): -0.6045231
• Log P: -0.5813979
• Molar Refractivity: 77.4086 cm^3
• Polarizability: 25.479616 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.522

Product Information

• Purity: 95+%