5-[(3,4-dichlorophenyl)methyl]-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: 206633
• Molecular Formular: C25H25Cl2N3O5S
• Molecular Mass: 550.4541
• Monoisotopic Mass: 549.08919728
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)Cc1cc(c(cc1)Cl)Cl)O
• Canonical SMILES: COc1cc2CCN([C@H](c2cc1OC)C)C(=O)CSc1nc(O)c(c(=O)[nH]1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C25H25Cl2N3O5S/c1-13-16-11-21(35-3)20(34-2)10-15(16)6-7-30(13)22(31)12-36-25-28-23(32)17(24(33)29-25)8-14-4-5-18(26)19(27)9-14/h4-5,9-11,13H,6-8,12H2,1-3H3,(H2,28,29,32,33)/t13-/m0/s1
• InChIKey: JIRLDNPBWQMFMK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262543
• PubChem CID: 1425182

CALCULATED PROPERTIES

• Acid pKa: 7.0035853
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.8420773
• LogD (pH = 7.4): 4.312618
• Log P: 4.855484
• Molar Refractivity: 150.3254 cm^3
• Polarizability: 54.22718 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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