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

• ChemBase ID: 193055
• Molecular Formular: C21H20ClN3O5
• Molecular Mass: 429.8536
• Monoisotopic Mass: 429.10914844
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2cc(c(cc2CCN1)OC)OC)c1c(Cl)cccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=O)n(c1=O)c1ccccc1Cl
• InChI: InChI=1S/C21H20ClN3O5/c1-29-15-9-11-7-8-23-18(12(11)10-16(15)30-2)17-19(26)24-21(28)25(20(17)27)14-6-4-3-5-13(14)22/h3-6,9-10,18,23,26H,7-8H2,1-2H3,(H,24,28)
• InChIKey: ZSWVUCXEKNTKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248965
• PubChem CID: 3759339

CALCULATED PROPERTIES

• Acid pKa: 5.7001357
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7490276
• LogD (pH = 7.4): 0.9420193
• Log P: 1.0399244
• Molar Refractivity: 119.8096 cm^3
• Polarizability: 42.56932 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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