5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 194572
• Molecular Formular: C22H23N3O5S
• Molecular Mass: 441.50012
• Monoisotopic Mass: 441.13584185
• SMILES: n1(c(=S)[nH]c(c(c1=O)C1c2cc(c(cc2CCN1)OC)OC)O)c1c(OC)cccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)[nH]c(=S)n(c1=O)c1ccccc1OC
• InChI: InChI=1S/C22H23N3O5S/c1-28-15-7-5-4-6-14(15)25-21(27)18(20(26)24-22(25)31)19-13-11-17(30-3)16(29-2)10-12(13)8-9-23-19/h4-7,10-11,19,23,26H,8-9H2,1-3H3,(H,24,31)
• InChIKey: IRCGXDPBYSDVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-3-(2-methoxyphenyl)-2-sulfanylidene-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164250482
• PubChem CID: 3842151

CALCULATED PROPERTIES

• Acid pKa: 5.985737
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9415076
• LogD (pH = 7.4): 1.3745835
• Log P: 1.4375495
• Molar Refractivity: 129.4589 cm^3
• Polarizability: 46.51917 Å^3
• Polar Surface Area: 92.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds