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

• ChemBase ID: 185806
• Molecular Formular: C15H14N2O7
• Molecular Mass: 334.28086
• Monoisotopic Mass: 334.0801008
• SMILES: c1(c(n(c(=O)[nH]c1=O)C)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=O)n(c1O)C
• InChI: InChI=1S/C15H14N2O7/c1-17-13(19)9(12(18)16-15(17)21)10-6-4-5-7(22-2)11(23-3)8(6)14(20)24-10/h4-5,10,19H,1-3H3,(H,16,18,21)
• InChIKey: MFLPRSYMBSZBLP-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-methyl-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-methyl-3H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164241716
• PubChem CID: 3634117

CALCULATED PROPERTIES

• Acid pKa: 6.0542674
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.30323195
• LogD (pH = 7.4): -0.9531429
• Log P: 0.41009766
• Molar Refractivity: 89.2495 cm^3
• Polarizability: 30.544514 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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