1-(2,5-dimethylphenyl)-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: 212192
• Molecular Formular: C23H22N4O2S
• Molecular Mass: 418.51138
• Monoisotopic Mass: 418.14634696
• SMILES: n1(c(c(c(=O)[nH]c1=S)C1c2[nH]c3c(c2CCN1)cccc3)O)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1c(=S)[nH]c(=O)c(c1O)C1NCCc2c1[nH]c1c2cccc1)C
• InChI: InChI=1S/C23H22N4O2S/c1-12-7-8-13(2)17(11-12)27-22(29)18(21(28)26-23(27)30)20-19-15(9-10-24-20)14-5-3-4-6-16(14)25-19/h3-8,11,20,24-25,29H,9-10H2,1-2H3,(H,26,28,30)
• InChIKey: XRSGGQWLJFXQJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268102
• PubChem CID: 3285298

CALCULATED PROPERTIES

• Acid pKa: 7.6487617
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.685714
• LogD (pH = 7.4): 3.7321875
• Log P: 3.7220287
• Molar Refractivity: 131.1157 cm^3
• Polarizability: 47.711575 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