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

• ChemBase ID: 194049
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC(C)C)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2c1c(=O)[nH]c(=O)n(c1O)CCCC(C)C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)6-5-9-22-18(24)14(17(23)21-20(22)26)15-11-7-8-12(27-3)16(28-4)13(11)19(25)29-15/h7-8,10,15,24H,5-6,9H2,1-4H3,(H,21,23,26)
• InChIKey: ISAGSMUXZHRIQH-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-methylpentyl)-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-methylpentyl)-3H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164249959
• PubChem CID: 4208496

CALCULATED PROPERTIES

• Acid pKa: 6.3252707
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4050813
• LogD (pH = 7.4): 1.3560951
• Log P: 2.4655845
• Molar Refractivity: 112.2727 cm^3
• Polarizability: 39.656628 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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