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

• ChemBase ID: 208067
• Molecular Formular: C21H17FN4O3
• Molecular Mass: 392.3830832
• Monoisotopic Mass: 392.12846864
• SMILES: n1(c(=O)c(c([nH]c1=O)O)C1c2[nH]c3c(c2CCN1)cccc3)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1c(=O)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C21H17FN4O3/c22-11-4-3-5-12(10-11)26-20(28)16(19(27)25-21(26)29)18-17-14(8-9-23-18)13-6-1-2-7-15(13)24-17/h1-7,10,18,23-24,27H,8-9H2,(H,25,29)
• InChIKey: CXFRUHLZGXDSSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263977
• PubChem CID: 4833957

CALCULATED PROPERTIES

• Acid pKa: 5.6223397
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.73088264
• LogD (pH = 7.4): 0.9384517
• Log P: 1.0093752
• Molar Refractivity: 113.2588 cm^3
• Polarizability: 40.443336 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds