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

• ChemBase ID: 194592
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(CCN1)cccc2)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]c(c(c1=O)C1NCCc2c1cccc2)O
• InChI: InChI=1S/C21H21N3O4/c1-2-28-16-10-6-5-9-15(16)24-20(26)17(19(25)23-21(24)27)18-14-8-4-3-7-13(14)11-12-22-18/h3-10,18,22,25H,2,11-12H2,1H3,(H,23,27)
• InChIKey: CALFPCALQUVTCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250502
• PubChem CID: 3770764

CALCULATED PROPERTIES

• Acid pKa: 5.8080926
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5069716
• LogD (pH = 7.4): 0.8917904
• Log P: 0.9145593
• Molar Refractivity: 113.2902 cm^3
• Polarizability: 39.947903 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds