methyl 7-methyl-2,4-dioxo-1-(2-phenylethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 225296
• Molecular Formular: C18H17N3O4
• Molecular Mass: 339.34528
• Monoisotopic Mass: 339.12190604
• SMILES: n1(c2c(c(=O)[nH]c1=O)cc(c(n2)C)C(=O)OC)CCc1ccccc1
• Canonical SMILES: COC(=O)c1cc2c(=O)[nH]c(=O)n(c2nc1C)CCc1ccccc1
• InChI: InChI=1S/C18H17N3O4/c1-11-13(17(23)25-2)10-14-15(19-11)21(18(24)20-16(14)22)9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,20,22,24)
• InChIKey: CGPTYIOYWQRJRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methyl-2,4-dioxo-1-(2-phenylethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: methyl 7-methyl-2,4-dioxo-1-(2-phenylethyl)-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

Database IDs

• PubChem SID: 164281206
• PubChem CID: 56737845

CALCULATED PROPERTIES

• Acid pKa: 9.040367
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1356537
• LogD (pH = 7.4): 2.1260648
• Log P: 2.13578
• Molar Refractivity: 91.033 cm^3
• Polarizability: 34.08958 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds