3-(butan-2-yl)-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: 193340
• Molecular Formular: C22H29N3O5S
• Molecular Mass: 447.54776
• Monoisotopic Mass: 447.18279204
• SMILES: c1(n(c(=O)cc(n1)O)C(CC)C)SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: CCC(n1c(SCC(=O)N2CCc3c([C@@H]2C)cc(c(c3)OC)OC)nc(cc1=O)O)C
• InChI: InChI=1S/C22H29N3O5S/c1-6-13(2)25-20(27)11-19(26)23-22(25)31-12-21(28)24-8-7-15-9-17(29-4)18(30-5)10-16(15)14(24)3/h9-11,13-14,26H,6-8,12H2,1-5H3/t13?,14-/m0/s1
• InChIKey: HPVUOYMMJVSMEQ-KZUDCZAMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249250
• PubChem CID: 16398064

CALCULATED PROPERTIES

• Acid pKa: 7.8577094
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1911516
• LogD (pH = 7.4): 3.0632238
• Log P: 3.1930528
• Molar Refractivity: 130.2508 cm^3
• Polarizability: 46.33978 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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