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

• ChemBase ID: 215441
• Molecular Formular: C23H22N4O3
• Molecular Mass: 402.44578
• Monoisotopic Mass: 402.16919058
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccccc1)C1c2c(c3c([nH]2)cccc3)CCN1CC
• Canonical SMILES: CCN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N4O3/c1-2-26-13-12-16-15-10-6-7-11-17(15)24-19(16)20(26)18-21(28)25-23(30)27(22(18)29)14-8-4-3-5-9-14/h3-11,20,24,28H,2,12-13H2,1H3,(H,25,30)
• InChIKey: GIUBVIVPTHIAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271351
• PubChem CID: 16406028

CALCULATED PROPERTIES

• Acid pKa: 5.8013554
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3395588
• LogD (pH = 7.4): 2.2939305
• Log P: 2.5836554
• Molar Refractivity: 123.0857 cm^3
• Polarizability: 44.461884 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds