6-hydroxy-3-(2-methoxyphenyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 194302
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(CCN1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(=O)[nH]c(c(c1=O)C1NCCc2c1cccc2)O
• InChI: InChI=1S/C20H19N3O4/c1-27-15-9-5-4-8-14(15)23-19(25)16(18(24)22-20(23)26)17-13-7-3-2-6-12(13)10-11-21-17/h2-9,17,21,24H,10-11H2,1H3,(H,22,26)
• InChIKey: AVNAWCYTAVVXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3-(2-methoxyphenyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-hydroxy-3-(2-methoxyphenyl)-5-(1,2,3,4-tetrahydroisoquinolin-1-yl)-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164250212
• PubChem CID: 3695654

CALCULATED PROPERTIES

• Acid pKa: 5.7605095
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.14117049
• LogD (pH = 7.4): 0.49701232
• Log P: 0.5208124
• Molar Refractivity: 108.5416 cm^3
• Polarizability: 38.110405 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds