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

• ChemBase ID: 185924
• Molecular Formular: C21H18N2O7
• Molecular Mass: 410.37682
• Monoisotopic Mass: 410.11140093
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)O)Cc1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=O)n(c1O)Cc1ccccc1
• InChI: InChI=1S/C21H18N2O7/c1-28-13-9-8-12-14(17(13)29-2)20(26)30-16(12)15-18(24)22-21(27)23(19(15)25)10-11-6-4-3-5-7-11/h3-9,16,25H,10H2,1-2H3,(H,22,24,27)
• InChIKey: LUYBGRYMOONBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241834
• PubChem CID: 3725394

CALCULATED PROPERTIES

• Acid pKa: 6.201266
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0557942
• LogD (pH = 7.4): 0.9099884
• Log P: 2.1345708
• Molar Refractivity: 113.8621 cm^3
• Polarizability: 40.02115 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds