5-(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: 202200
• Molecular Formular: C22H29N3O5S
• Molecular Mass: 447.54776
• Monoisotopic Mass: 447.18279204
• SMILES: n1c(c(c(=O)[nH]c1SCC(=O)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C)C(CC)C)O
• Canonical SMILES: CCC(c1c(O)nc([nH]c1=O)SCC(=O)N1CCc2c([C@@H]1C)cc(c(c2)OC)OC)C
• InChI: InChI=1S/C22H29N3O5S/c1-6-12(2)19-20(27)23-22(24-21(19)28)31-11-18(26)25-8-7-14-9-16(29-4)17(30-5)10-15(14)13(25)3/h9-10,12-13H,6-8,11H2,1-5H3,(H2,23,24,27,28)/t12?,13-/m0/s1
• InChIKey: YHQYYWHYCOQUHQ-ABLWVSNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(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-5-(sec-butyl)-3H-pyrimidin-4-one

Database IDs

• PubChem SID: 164258110
• PubChem CID: 16400016

CALCULATED PROPERTIES

• Acid pKa: 7.7068543
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.2424903
• LogD (pH = 7.4): 3.0710642
• Log P: 3.2451782
• Molar Refractivity: 129.7704 cm^3
• Polarizability: 46.33928 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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