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

• ChemBase ID: 192385
• Molecular Formular: C19H23N3O5S
• Molecular Mass: 405.46802
• Monoisotopic Mass: 405.13584185
• SMILES: c1(nc(cc(=O)n1C)O)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)n1C
• InChI: InChI=1S/C19H23N3O5S/c1-11-13-8-15(27-4)14(26-3)7-12(13)5-6-22(11)18(25)10-28-19-20-16(23)9-17(24)21(19)2/h7-9,11,23H,5-6,10H2,1-4H3/t11-/m0/s1
• InChIKey: NWVDVOSAQDJSRQ-NSHDSACASA-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)-6-hydroxy-3-methyl-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)-6-hydroxy-3-methylpyrimidin-4-one

Database IDs

• PubChem SID: 164248295
• PubChem CID: 6572368

CALCULATED PROPERTIES

• Acid pKa: 7.7168927
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8945204
• LogD (pH = 7.4): 1.7263414
• Log P: 1.8971474
• Molar Refractivity: 116.5594 cm^3
• Polarizability: 40.839638 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds