3-(4-chlorophenyl)-2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3,4-dihydropyrimidin-4-one

• ChemBase ID: 195172
• Molecular Formular: C24H24ClN3O5S
• Molecular Mass: 501.98246
• Monoisotopic Mass: 501.11251956
• SMILES: c1(n(c(=O)cc(n1)O)c1ccc(cc1)Cl)SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)cc(=O)n1c1ccc(cc1)Cl
• InChI: InChI=1S/C24H24ClN3O5S/c1-14-18-11-20(33-3)19(32-2)10-15(18)8-9-27(14)23(31)13-34-24-26-21(29)12-22(30)28(24)17-6-4-16(25)5-7-17/h4-7,10-12,14,29H,8-9,13H2,1-3H3/t14-/m0/s1
• InChIKey: CCRREUMPZXLATQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxy-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-({2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}sulfanyl)-6-hydroxypyrimidin-4-one

Database IDs

• PubChem SID: 164251082
• PubChem CID: 6575587

CALCULATED PROPERTIES

• Acid pKa: 7.0126314
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.146015
• LogD (pH = 7.4): 3.6229203
• Log P: 4.1591506
• Molar Refractivity: 141.1418 cm^3
• Polarizability: 50.44044 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Tautomers & Diastereomers
• Classification: Derivatives & analogs of Natural Compounds