3-[[4-tert-butyl-6-(4-ethylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: 3-[[4-tert-butyl-6-(4-ethylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 3-[[4-tert-butyl-6-(4-ethylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[4-tert-butyl-6-(4-ethyl-1-piperazin-4-iumyl)-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 3-[[4-tert-butyl-6-(4-ethylpiperazin-4-ium-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[4-tert-butyl-6-(4-ethylpiperazin-4-ium-1-yl)pyrimidin-2-yl]thio]methyl]benzoate Formula: C22H30N4O2S MolecularWeight: 414.5642

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H30N4O2S/c1-5-25-9-11-26(12-10-25)19-14-18(22(2,3)4)23-21(24-19)29-15-16-7-6-8-17(13-16)20(27)28/h6-8,13-14H,5,9-12,15H2,1-4H3,(H,27,28)