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

• ChemBase ID: 185704
• Molecular Formular: C22H20N2O9
• Molecular Mass: 456.4022
• Monoisotopic Mass: 456.11688023
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2c(C(=O)O1)c(c(cc2)OC)OC)O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(=O)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC)OC
• InChI: InChI=1S/C22H20N2O9/c1-29-10-5-7-13(30-2)12(9-10)24-20(26)16(19(25)23-22(24)28)17-11-6-8-14(31-3)18(32-4)15(11)21(27)33-17/h5-9,17,26H,1-4H3,(H,23,25,28)
• InChIKey: BUZVDZNKAJCUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241614
• PubChem CID: 3697911

CALCULATED PROPERTIES

• Acid pKa: 6.8733788
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.7347121
• LogD (pH = 7.4): 1.1068152
• Log P: 1.7527136
• Molar Refractivity: 121.9535 cm^3
• Polarizability: 43.28451 Å^3
• Polar Surface Area: 132.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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