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: 215146
• Molecular Formular: C14H12N2O7
• Molecular Mass: 320.25428
• Monoisotopic Mass: 320.06445073
• SMILES: c1(c([nH]c(=O)[nH]c1=O)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(O)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H12N2O7/c1-21-6-4-3-5-7(10(6)22-2)13(19)23-9(5)8-11(17)15-14(20)16-12(8)18/h3-4,9H,1-2H3,(H3,15,16,17,18,20)
• InChIKey: BIKJSVALRAWGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271056
• PubChem CID: 3604940

CALCULATED PROPERTIES

• Acid pKa: 6.0416574
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.07677174
• LogD (pH = 7.4): -1.1903018
• Log P: 0.18642159
• Molar Refractivity: 84.3528 cm^3
• Polarizability: 28.72921 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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