4-[[2-[4-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylethanoylamino]methyl]benzoate

Systemtic Name: 4-[[2-[4-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylethanoylamino]methyl]benzoate Openeye Name: 4-[[[2-[4-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[[4-methyl-6-(4-methyl-1-piperazin-4-iumyl)-2-pyrimidinyl]thio]-1-oxoethyl]amino]methyl]benzoate IUPAC Name: 4-[[[2-[4-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[[4-methyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]thio]acetyl]amino]methyl]benzoate Formula: C20H25N5O3S MolecularWeight: 415.5092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC(=O)NCC2=CC=C(C=C2)C(=O)[O-])N3CC[NH+](CC3)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC(=O)NCC2=CC=C(C=C2)C(=O)[O-])N3CC[NH+](CC3)C

InChI

InChI=1S/C20H25N5O3S/c1-14-11-17(25-9-7-24(2)8-10-25)23-20(22-14)29-13-18(26)21-12-15-3-5-16(6-4-15)19(27)28/h3-6,11H,7-10,12-13H2,1-2H3,(H,21,26)(H,27,28)