5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-(4-ethoxyphenyl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 185877
• Molecular Formular: C22H20N2O8
• Molecular Mass: 440.4028
• Monoisotopic Mass: 440.12196561
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)OCC)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C22H20N2O8/c1-4-31-12-7-5-11(6-8-12)24-20(26)16(19(25)23-22(24)28)17-13-9-10-14(29-2)18(30-3)15(13)21(27)32-17/h5-10,17,26H,4H2,1-3H3,(H,23,25,28)
• InChIKey: PITRTVIPSFZHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-1-(4-ethoxyphenyl)-6-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-1-(4-ethoxyphenyl)-6-hydroxy-3H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164241787
• PubChem CID: 4585631

CALCULATED PROPERTIES

• Acid pKa: 7.0133543
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2540777
• LogD (pH = 7.4): 1.7255031
• Log P: 2.2671928
• Molar Refractivity: 120.2389 cm^3
• Polarizability: 42.55562 Å^3
• Polar Surface Area: 123.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Lacton form in DMSO & Tautomers
• Classification: Derivatives & analogs of Natural Compounds