3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-tert-butyl-6-[4-(4-methoxyphenyl)-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazino]pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C27H32N4O3S MolecularWeight: 492.63298

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C27H32N4O3S/c1-27(2,3)23-17-24(29-26(28-23)35-18-19-6-5-7-20(16-19)25(32)33)31-14-12-30(13-15-31)21-8-10-22(34-4)11-9-21/h5-11,16-17H,12-15,18H2,1-4H3,(H,32,33)