4-[[4-tert-butyl-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-tert-butyl-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-tert-butyl-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-tert-butyl-6-(4-ethyl-1-piperazinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-tert-butyl-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-tert-butyl-6-(4-ethylpiperazino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C22H30N4O2S MolecularWeight: 414.5642

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC(=NC(=C2)C(C)(C)C)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCN1CCN(CC1)C2=NC(=NC(=C2)C(C)(C)C)SCC3=CC=C(C=C3)C(=O)O

InChI

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