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

• ChemBase ID: 194573
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2cc(c(cc2CCN1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=O)n(c1=O)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O5/c1-29-16-10-14-8-9-23-19(15(14)11-17(16)30-2)18-20(26)24-22(28)25(21(18)27)12-13-6-4-3-5-7-13/h3-7,10-11,19,23,26H,8-9,12H2,1-2H3,(H,24,28)
• InChIKey: WAJJGVUUBCYZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250483
• PubChem CID: 3764793

CALCULATED PROPERTIES

• Acid pKa: 6.095327
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.2935034
• LogD (pH = 7.4): 0.85314685
• Log P: 0.8824079
• Molar Refractivity: 119.8398 cm^3
• Polarizability: 42.495632 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds