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

• ChemBase ID: 225479
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: c12n(c(=O)[nH]c(=O)c1cc(C(=O)OC(C)C)c(n2)C)CCOC
• Canonical SMILES: COCCn1c(=O)[nH]c(=O)c2c1nc(C)c(c2)C(=O)OC(C)C
• InChI: InChI=1S/C15H19N3O5/c1-8(2)23-14(20)10-7-11-12(16-9(10)3)18(5-6-22-4)15(21)17-13(11)19/h7-8H,5-6H2,1-4H3,(H,17,19,21)
• InChIKey: BGYZOXGBKHMEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281389
• PubChem CID: 56763674

CALCULATED PROPERTIES

• Acid pKa: 9.0353775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8489255
• LogD (pH = 7.4): 0.839227
• Log P: 0.8490534
• Molar Refractivity: 81.8763 cm^3
• Polarizability: 30.803328 Å^3
• Polar Surface Area: 97.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds