2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-5-(diphenylmethyl)-6-hydroxy-3,4-dihydropyrimidin-4-one

• ChemBase ID: 198973
• Molecular Formular: C31H31N3O5S
• Molecular Mass: 557.65994
• Monoisotopic Mass: 557.19844211
• SMILES: c1(c(nc([nH]c1=O)SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C(=O)CSc1nc(O)c(c(=O)[nH]1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C31H31N3O5S/c1-19-23-17-25(39-3)24(38-2)16-22(23)14-15-34(19)26(35)18-40-31-32-29(36)28(30(37)33-31)27(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16-17,19,27H,14-15,18H2,1-3H3,(H2,32,33,36,37)/t19-/m0/s1
• InChIKey: RIELSUKFADYCKC-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-oxoethyl}sulfanyl)-5-(diphenylmethyl)-6-hydroxy-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-({2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl}sulfanyl)-5-(diphenylmethyl)-6-hydroxy-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164254883
• PubChem CID: 16399304

CALCULATED PROPERTIES

• Acid pKa: 7.632985
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.065033
• LogD (pH = 7.4): 4.868291
• Log P: 5.0682173
• Molar Refractivity: 165.3594 cm^3
• Polarizability: 59.96031 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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