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

• ChemBase ID: 61177
• Molecular Formular: C11H11N3O5
• Molecular Mass: 265.22214
• Monoisotopic Mass: 265.06987047
• SMILES: c12c(c(=O)n(c(=O)n1C)C)cc(c(=O)[nH]2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(=O)n(C)c(=O)n(c2[nH]c1=O)C
• InChI: InChI=1S/C11H11N3O5/c1-13-7-5(9(16)14(2)11(13)18)4-6(8(15)12-7)10(17)19-3/h4H,1-3H3,(H,12,15)
• InChIKey: PYSLFDMYTBJRRX-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-6-carboxylate
• IUPAC Traditional name: methyl 1,3-dimethyl-2,4,7-trioxo-8H-pyrido[2,3-d]pyrimidine-6-carboxylate
• Synonyms: Methyl 1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxylate

Database IDs

• MDL Number: MFCD19103637
• PubChem SID: 162026918
• PubChem CID: 322487

CALCULATED PROPERTIES

• Acid pKa: 8.606513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93850684
• LogD (pH = 7.4): -0.9613269
• Log P: -0.9382059
• Molar Refractivity: 72.66 cm^3
• Polarizability: 23.665897 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false