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

• ChemBase ID: 215460
• Molecular Formular: C24H23FN4O4
• Molecular Mass: 450.4622232
• Monoisotopic Mass: 450.17033346
• SMILES: c1(c(=O)n(c(=O)[nH]c1O)CCc1ccc(F)cc1)C1c2[nH]c3c(c2CCN1)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=O)n(c1=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C24H23FN4O4/c1-33-15-6-7-18-17(12-15)16-8-10-26-21(20(16)27-18)19-22(30)28-24(32)29(23(19)31)11-9-13-2-4-14(25)5-3-13/h2-7,12,21,26-27,30H,8-11H2,1H3,(H,28,32)
• InChIKey: UDZNVZBWGOCOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271370
• PubChem CID: 16406044

CALCULATED PROPERTIES

• Acid pKa: 6.0618095
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0183241
• LogD (pH = 7.4): 1.5219868
• Log P: 1.5727221
• Molar Refractivity: 129.312 cm^3
• Polarizability: 46.667023 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds