6-hydroxy-5-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 211372
• Molecular Formular: C23H19F3N4O3
• Molecular Mass: 456.4171696
• Monoisotopic Mass: 456.14092515
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1cc(C(F)(F)F)ccc1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H19F3N4O3/c1-29-10-9-15-14-7-2-3-8-16(14)27-18(15)19(29)17-20(31)28-22(33)30(21(17)32)13-6-4-5-12(11-13)23(24,25)26/h2-8,11,19,27,31H,9-10H2,1H3,(H,28,33)
• InChIKey: SFNHXPDYDKJQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-{2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-hydroxy-5-{2-methyl-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-3-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164267282
• PubChem CID: 4838195

CALCULATED PROPERTIES

• Acid pKa: 5.337881
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8952928
• LogD (pH = 7.4): 2.3024406
• Log P: 2.9789002
• Molar Refractivity: 124.3108 cm^3
• Polarizability: 43.642124 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds