4-[[4-chloranyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[4-chloranyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-chloro-6-(4-methyl-1-piperazin-4-iumyl)-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 4-[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-chloro-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]thio]methyl]benzoate Formula: C17H19ClN4O2S MolecularWeight: 378.87636

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=CC(=NC(=N2)SCC3=CC=C(C=C3)C(=O)[O-])Cl

Isomeric SMILES

C[NH+]1CCN(CC1)C2=CC(=NC(=N2)SCC3=CC=C(C=C3)C(=O)[O-])Cl

InChI

InChI=1S/C17H19ClN4O2S/c1-21-6-8-22(9-7-21)15-10-14(18)19-17(20-15)25-11-12-2-4-13(5-3-12)16(23)24/h2-5,10H,6-9,11H2,1H3,(H,23,24)