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

• ChemBase ID: 185881
• Molecular Formular: C17H16N2O7
• Molecular Mass: 360.31814
• Monoisotopic Mass: 360.09575086
• SMILES: c1(c(n(c(=O)[nH]c1=O)CC=C)O)C1c2c(C(=O)O1)c(c(cc2)OC)OC
• Canonical SMILES: C=CCn1c(=O)[nH]c(=O)c(c1O)C1OC(=O)c2c1ccc(c2OC)OC
• InChI: InChI=1S/C17H16N2O7/c1-4-7-19-15(21)11(14(20)18-17(19)23)12-8-5-6-9(24-2)13(25-3)10(8)16(22)26-12/h4-6,12,21H,1,7H2,2-3H3,(H,18,20,23)
• InChIKey: PEQINJFKRBXYTN-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-(prop-2-en-1-yl)-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-(prop-2-en-1-yl)-3H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164241791
• PubChem CID: 3733694

CALCULATED PROPERTIES

• Acid pKa: 6.1245646
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0488735
• LogD (pH = 7.4): -0.1553508
• Log P: 1.1413475
• Molar Refractivity: 98.4122 cm^3
• Polarizability: 33.93226 Å^3
• Polar Surface Area: 114.4 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