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

• ChemBase ID: 211553
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1ccccc1)C1c2c(c3c([nH]2)cccc3)CCN1C
• Canonical SMILES: CN1CCc2c(C1c1c(O)[nH]c(=O)n(c1=O)CCc1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H24N4O3/c1-27-13-12-17-16-9-5-6-10-18(16)25-20(17)21(27)19-22(29)26-24(31)28(23(19)30)14-11-15-7-3-2-4-8-15/h2-10,21,25,29H,11-14H2,1H3,(H,26,31)
• InChIKey: SIMVHTLRSDORIM-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-(2-phenylethyl)-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-(2-phenylethyl)-1H-pyrimidine-2,4-dione

Database IDs

• PubChem SID: 164267463
• PubChem CID: 4838583

CALCULATED PROPERTIES

• Acid pKa: 7.2127924
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4916792
• LogD (pH = 7.4): 2.63222
• Log P: 2.813552
• Molar Refractivity: 127.9271 cm^3
• Polarizability: 46.323532 Å^3
• Polar Surface Area: 88.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds