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

• ChemBase ID: 214485
• Molecular Formular: C23H21FN4O3
• Molecular Mass: 420.4362432
• Monoisotopic Mass: 420.15976877
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)F)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1ccc(cc1)F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21FN4O3/c1-2-27-12-11-16-15-5-3-4-6-17(15)25-19(16)20(27)18-21(29)26-23(31)28(22(18)30)14-9-7-13(24)8-10-14/h3-10,20,25,29H,2,11-12H2,1H3,(H,26,31)
• InChIKey: RBUQPRQQJVEJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270395
• PubChem CID: 4967674

CALCULATED PROPERTIES

• Acid pKa: 5.586113
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4228268
• LogD (pH = 7.4): 2.145707
• Log P: 2.5960257
• Molar Refractivity: 123.3021 cm^3
• Polarizability: 44.118404 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