1-acetyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-(methylsulfanyl)-1,4-dihydropyrimidin-4-one

• ChemBase ID: 181827
• Molecular Formular: C18H21N3O5S
• Molecular Mass: 391.44144
• Monoisotopic Mass: 391.12019179
• SMILES: n1(c(c(c(=O)nc1SC)C1c2cc(c(cc2CCN1)OC)OC)O)C(=O)C
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(=O)nc(n(c1O)C(=O)C)SC
• InChI: InChI=1S/C18H21N3O5S/c1-9(22)21-17(24)14(16(23)20-18(21)27-4)15-11-8-13(26-3)12(25-2)7-10(11)5-6-19-15/h7-8,15,19,24H,5-6H2,1-4H3
• InChIKey: OEWNKRANISCFQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-(methylsulfanyl)-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 1-acetyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-2-(methylsulfanyl)pyrimidin-4-one

Database IDs

• PubChem SID: 164237737
• PubChem CID: 42648512

CALCULATED PROPERTIES

• Acid pKa: 4.9467974
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.63180375
• LogD (pH = 7.4): -0.67405945
• Log P: -0.5709152
• Molar Refractivity: 110.9961 cm^3
• Polarizability: 39.3094 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds