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

Systemtic Name: 4-[[4-tert-butyl-6-(4-ethanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-(4-acetylpiperazin-1-yl)-6-tert-butyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-(4-acetyl-1-piperazinyl)-6-tert-butyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-(4-acetylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-(4-acetylpiperazino)-6-tert-butyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C22H28N4O3S MolecularWeight: 428.54772

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1)C2=NC(=NC(=C2)C(C)(C)C)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CC(=O)N1CCN(CC1)C2=NC(=NC(=C2)C(C)(C)C)SCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H28N4O3S/c1-15(27)25-9-11-26(12-10-25)19-13-18(22(2,3)4)23-21(24-19)30-14-16-5-7-17(8-6-16)20(28)29/h5-8,13H,9-12,14H2,1-4H3,(H,28,29)