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

• ChemBase ID: 185798
• Molecular Formular: C21H18N2O8
• Molecular Mass: 426.37622
• Monoisotopic Mass: 426.10631555
• SMILES: c1(c(n(c(=O)[nH]c1=O)c1ccc(cc1)OC)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1ccc(cc1)n1c(=O)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C21H18N2O8/c1-28-11-6-4-10(5-7-11)23-19(25)15(18(24)22-21(23)27)16-12-8-9-13(29-2)17(30-3)14(12)20(26)31-16/h4-9,16,25H,1-3H3,(H,22,24,27)
• InChIKey: LZEPRXPUFTYHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241708
• PubChem CID: 5094428

CALCULATED PROPERTIES

• Acid pKa: 6.9634514
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8956993
• LogD (pH = 7.4): 1.3325665
• Log P: 1.9103849
• Molar Refractivity: 115.4903 cm^3
• Polarizability: 40.72974 Å^3
• Polar Surface Area: 123.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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