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

Systemtic Name: 4-[[4-tert-butyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-tert-butyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-tert-butyl-6-(4-methyl-1-piperazin-4-iumyl)-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 4-[[4-tert-butyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-tert-butyl-6-(4-methylpiperazin-4-ium-1-yl)pyrimidin-2-yl]thio]methyl]benzoate Formula: C21H28N4O2S MolecularWeight: 400.53762

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)[O-])N3CC[NH+](CC3)C

Isomeric SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)[O-])N3CC[NH+](CC3)C

InChI

InChI=1S/C21H28N4O2S/c1-21(2,3)17-13-18(25-11-9-24(4)10-12-25)23-20(22-17)28-14-15-5-7-16(8-6-15)19(26)27/h5-8,13H,9-12,14H2,1-4H3,(H,26,27)