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

• ChemBase ID: 218209
• Molecular Formular: C16H15ClN4O2S
• Molecular Mass: 362.8339
• Monoisotopic Mass: 362.06042442
• SMILES: c1(c(=O)n(c(=S)[nH]c1O)C)C1c2[nH]c3c(c2CCN1)cc(cc3)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC(c1[nH]2)c1c(O)[nH]c(=S)n(c1=O)C
• InChI: InChI=1S/C16H15ClN4O2S/c1-21-15(23)11(14(22)20-16(21)24)13-12-8(4-5-18-13)9-6-7(17)2-3-10(9)19-12/h2-3,6,13,18-19,22H,4-5H2,1H3,(H,20,24)
• InChIKey: AHVJCZXSAJJQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274119
• PubChem CID: 16408187

CALCULATED PROPERTIES

• Acid pKa: 6.290968
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.56898236
• LogD (pH = 7.4): 1.2504498
• Log P: 1.2860256
• Molar Refractivity: 106.0605 cm^3
• Polarizability: 38.277035 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