5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3-ethyl-6-hydroxy-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 193866
• Molecular Formular: C17H18N2O6S
• Molecular Mass: 378.39962
• Monoisotopic Mass: 378.08855731
• SMILES: c1(c(=O)n(c(nc1O)SC)CC)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)nc(n(c1=O)CC)SC
• InChI: InChI=1S/C17H18N2O6S/c1-5-19-15(21)11(14(20)18-17(19)26-4)12-8-6-7-9(23-2)13(24-3)10(8)16(22)25-12/h6-7,12,20H,5H2,1-4H3
• InChIKey: WQIVEIKTKVFONQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-3-ethyl-6-hydroxy-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-3-ethyl-6-hydroxy-2-(methylsulfanyl)pyrimidin-4-one

Database IDs

• PubChem SID: 164249776
• PubChem CID: 3836728

CALCULATED PROPERTIES

• Acid pKa: 6.8527164
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4681764
• LogD (pH = 7.4): 1.8317609
• Log P: 2.4870334
• Molar Refractivity: 105.2978 cm^3
• Polarizability: 36.729195 Å^3
• Polar Surface Area: 97.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds