4-[[4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-(4-ethyl-1-piperazin-4-iumyl)-5,6-dimethyl-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 4-[[4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-(4-ethylpiperazin-4-ium-1-yl)-5,6-dimethyl-pyrimidin-2-yl]thio]methyl]benzoate Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC(=NC(=C2C)C)SCC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC(=NC(=C2C)C)SCC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C20H26N4O2S/c1-4-23-9-11-24(12-10-23)18-14(2)15(3)21-20(22-18)27-13-16-5-7-17(8-6-16)19(25)26/h5-8H,4,9-13H2,1-3H3,(H,25,26)