3-[(4-fluorophenyl)methyl]-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: 206405
• Molecular Formular: C22H19FN4O2S
• Molecular Mass: 422.4752632
• Monoisotopic Mass: 422.12127509
• SMILES: n1(c(=O)c(c([nH]c1=S)O)C1c2[nH]c3c(c2CCN1)cccc3)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(=S)[nH]c(c(c1=O)C1NCCc2c1[nH]c1c2cccc1)O
• InChI: InChI=1S/C22H19FN4O2S/c23-13-7-5-12(6-8-13)11-27-21(29)17(20(28)26-22(27)30)19-18-15(9-10-24-19)14-3-1-2-4-16(14)25-18/h1-8,19,24-25,28H,9-11H2,(H,26,30)
• InChIKey: ZJHUDWNYBZVQFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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: 164262315
• PubChem CID: 3797164

CALCULATED PROPERTIES

• Acid pKa: 6.3809123
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.8387638
• LogD (pH = 7.4): 2.5890284
• Log P: 2.6180823
• Molar Refractivity: 126.0847 cm^3
• Polarizability: 45.65274 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds