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

• ChemBase ID: 199823
• Molecular Formular: C21H17FN4O2S
• Molecular Mass: 408.4486832
• Monoisotopic Mass: 408.10562502
• SMILES: n1(c(=S)[nH]c(c(c1=O)C1c2[nH]c3c(c2CCN1)cccc3)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C21H17FN4O2S/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/h1-8,18,23-24,27H,9-10H2,(H,25,29)
• InChIKey: GDKSMCSVPZODQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 3-(2-fluorophenyl)-6-hydroxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-2-sulfanylidene-1H-pyrimidin-4-one

Database IDs

• PubChem SID: 164255733
• PubChem CID: 4352074

CALCULATED PROPERTIES

• Acid pKa: 6.0063133
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.7200063
• LogD (pH = 7.4): 2.138931
• Log P: 2.219361
• Molar Refractivity: 121.2497 cm^3
• Polarizability: 43.80437 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds