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

• ChemBase ID: 116765
• Molecular Formular: C12H13N3O5
• Molecular Mass: 279.24872
• Monoisotopic Mass: 279.08552053
• SMILES: c12c(n(c(=O)n(c1=O)C)C)n(c(=O)cc2C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc(=O)n(c2c1c(=O)n(C)c(=O)n2C)C
• InChI: InChI=1S/C12H13N3O5/c1-13-7(16)5-6(11(18)20-4)8-9(13)14(2)12(19)15(3)10(8)17/h5H,1-4H3
• InChIKey: ZOQBJNSEPBHZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653104
• PubChem SID: 162102435
• PubChem CID: 13626620

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.866719
• LogD (pH = 7.4): -0.866719
• Log P: -0.866719
• Molar Refractivity: 77.4816 cm^3
• Polarizability: 25.479616 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.831

Product Information

• Purity: 95+%