3-benzyl-6-hydroxy-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 194077
• Molecular Formular: C20H19N3O2S
• Molecular Mass: 365.44876
• Monoisotopic Mass: 365.11979786
• SMILES: n1(c(=O)c(c([nH]c1=S)O)C1c2c(CCN1)cccc2)Cc1ccccc1
• Canonical SMILES: Oc1[nH]c(=S)n(c(=O)c1C1NCCc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H19N3O2S/c24-18-16(17-15-9-5-4-8-14(15)10-11-21-17)19(25)23(20(26)22-18)12-13-6-2-1-3-7-13/h1-9,17,21,24H,10-12H2,(H,22,26)
• InChIKey: SURLPMFTVQEFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-hydroxy-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 3-benzyl-6-hydroxy-2-sulfanylidene-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164249987
• PubChem CID: 3473664

CALCULATED PROPERTIES

• Acid pKa: 6.661728
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3501664
• LogD (pH = 7.4): 2.3818345
• Log P: 2.331644
• Molar Refractivity: 114.9043 cm^3
• Polarizability: 40.81071 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds