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

• ChemBase ID: 194187
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1ccccc1)C1c2c(CCN1)cccc2
• Canonical SMILES: Oc1[nH]c(=O)n(c(=O)c1C1NCCc2c1cccc2)CCc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c25-19-17(18-16-9-5-4-8-15(16)10-12-22-18)20(26)24(21(27)23-19)13-11-14-6-2-1-3-7-14/h1-9,18,22,25H,10-13H2,(H,23,27)
• InChIKey: DMYDHSNULWPSNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250097
• PubChem CID: 3752486

CALCULATED PROPERTIES

• Acid pKa: 6.3164806
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7284082
• LogD (pH = 7.4): 1.4907395
• Log P: 1.4794782
• Molar Refractivity: 111.6684 cm^3
• Polarizability: 39.27812 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds