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

• ChemBase ID: 194279
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2c(CCN1)cccc2)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1cccc2)O
• InChI: InChI=1S/C22H23N3O3/c1-12-10-13(2)19(14(3)11-12)25-21(27)17(20(26)24-22(25)28)18-16-7-5-4-6-15(16)8-9-23-18/h4-7,10-11,18,23,26H,8-9H2,1-3H3,(H,24,28)
• InChIKey: IOIBVYOJSLAKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250189
• PubChem CID: 3369114

CALCULATED PROPERTIES

• Acid pKa: 6.038223
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8843582
• LogD (pH = 7.4): 2.4033992
• Log P: 2.430966
• Molar Refractivity: 117.202 cm^3
• Polarizability: 40.871063 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds