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

• ChemBase ID: 116763
• Molecular Formular: C13H15N3O5
• Molecular Mass: 293.2753
• Monoisotopic Mass: 293.1011706
• SMILES: c12c(c(=O)n(c(=O)n1C)C)cc(c(=O)n2C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(=O)n(C)c(=O)n(c2n(c1=O)C)C
• InChI: InChI=1S/C13H15N3O5/c1-5-21-12(19)8-6-7-9(14(2)11(8)18)15(3)13(20)16(4)10(7)17/h6H,5H2,1-4H3
• InChIKey: PRQOFTUZHZHCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653102
• PubChem SID: 162102200
• PubChem CID: 13925378

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.35772187
• LogD (pH = 7.4): -0.35772187
• Log P: -0.35772187
• Molar Refractivity: 82.3053 cm^3
• Polarizability: 27.296799 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.49

Product Information

• Purity: 95+%