5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 194280
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1ccccc1)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=O)n(c1=O)CCc1ccccc1
• InChI: InChI=1S/C23H25N3O5/c1-30-17-12-15-8-10-24-20(16(15)13-18(17)31-2)19-21(27)25-23(29)26(22(19)28)11-9-14-6-4-3-5-7-14/h3-7,12-13,20,24,27H,8-11H2,1-2H3,(H,25,29)
• InChIKey: QFFQAYQQNZVEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(2-phenylethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(2-phenylethyl)-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164250190
• PubChem CID: 4668620

CALCULATED PROPERTIES

• Acid pKa: 6.122192
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.58613384
• LogD (pH = 7.4): 1.1650143
• Log P: 1.193235
• Molar Refractivity: 124.5948 cm^3
• Polarizability: 44.334244 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds