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

• ChemBase ID: 193170
• Molecular Formular: C23H25N3O6
• Molecular Mass: 439.4611
• Monoisotopic Mass: 439.17433554
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)OCC)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1cc(OC)c(c2)OC)O
• InChI: InChI=1S/C23H25N3O6/c1-4-32-15-7-5-14(6-8-15)26-22(28)19(21(27)25-23(26)29)20-16-12-18(31-3)17(30-2)11-13(16)9-10-24-20/h5-8,11-12,20,24,27H,4,9-10H2,1-3H3,(H,25,29)
• InChIKey: GSVXWGPGZDCDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249080
• PubChem CID: 3815925

CALCULATED PROPERTIES

• Acid pKa: 5.5156336
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.29054323
• LogD (pH = 7.4): 0.4736881
• Log P: 0.52789325
• Molar Refractivity: 126.2166 cm^3
• Polarizability: 45.01583 Å^3
• Polar Surface Area: 109.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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