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

• ChemBase ID: 194194
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2cc(c(cc2CCN1)OC)OC)c1cc(c(cc1)C)C
• Canonical SMILES: COc1cc2CCNC(c2cc1OC)c1c(O)[nH]c(=O)n(c1=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H25N3O5/c1-12-5-6-15(9-13(12)2)26-22(28)19(21(27)25-23(26)29)20-16-11-18(31-4)17(30-3)10-14(16)7-8-24-20/h5-6,9-11,20,24,27H,7-8H2,1-4H3,(H,25,29)
• InChIKey: BLJQLNMFTUTWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250104
• PubChem CID: 5131004

CALCULATED PROPERTIES

• Acid pKa: 5.7891393
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1950291
• LogD (pH = 7.4): 1.5351224
• Log P: 1.581406
• Molar Refractivity: 125.0872 cm^3
• Polarizability: 44.164825 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds