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

• ChemBase ID: 211211
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)CC)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CCc1ccc(cc1)n1c(=O)[nH]c(c(c1=O)C1N(C)CCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C24H24N4O3/c1-3-14-8-10-15(11-9-14)28-23(30)19(22(29)26-24(28)31)21-20-17(12-13-27(21)2)16-6-4-5-7-18(16)25-20/h4-11,21,25,29H,3,12-13H2,1-2H3,(H,26,31)
• InChIKey: NCTBNFAOHGPUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267121
• PubChem CID: 4837838

CALCULATED PROPERTIES

• Acid pKa: 6.893347
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0994327
• LogD (pH = 7.4): 2.8795946
• Log P: 3.3000627
• Molar Refractivity: 127.9793 cm^3
• Polarizability: 46.22591 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