1-(2-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: 200314
• Molecular Formular: C21H17FN4O3
• Molecular Mass: 392.3830832
• Monoisotopic Mass: 392.12846864
• SMILES: n1(c(c(c(=O)[nH]c1=O)C1c2[nH]c3c(c2CCN1)cccc3)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(=O)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C21H17FN4O3/c22-13-6-2-4-8-15(13)26-20(28)16(19(27)25-21(26)29)18-17-12(9-10-23-18)11-5-1-3-7-14(11)24-17/h1-8,18,23-24,28H,9-10H2,(H,25,27,29)
• InChIKey: FFHRLVHWMWHGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256224
• PubChem CID: 3725054

CALCULATED PROPERTIES

• Acid pKa: 6.837251
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.9115561
• LogD (pH = 7.4): 2.012766
• Log P: 1.9838222
• Molar Refractivity: 113.2588 cm^3
• Polarizability: 40.445793 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds