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

• ChemBase ID: 217913
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)c1ccc(cc1)OC)C1c2c(c3c([nH]2)cccc3)CC(N1)CC
• Canonical SMILES: CCC1Cc2c3ccccc3[nH]c2C(N1)c1c(O)[nH]c(=O)n(c1=O)c1ccc(cc1)OC
• InChI: InChI=1S/C24H24N4O4/c1-3-13-12-17-16-6-4-5-7-18(16)26-20(17)21(25-13)19-22(29)27-24(31)28(23(19)30)14-8-10-15(32-2)11-9-14/h4-11,13,21,25-26,29H,3,12H2,1-2H3,(H,27,31)
• InChIKey: ORSQOPFGRYPMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273823
• PubChem CID: 16407902

CALCULATED PROPERTIES

• Acid pKa: 5.84376
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.2158895
• LogD (pH = 7.4): 1.6046785
• Log P: 1.6398629
• Molar Refractivity: 128.4484 cm^3
• Polarizability: 46.976254 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds