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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=C(C=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)35-18-19-5-7-20(8-6-19)25(32)33)31-15-13-30(14-16-31)21-9-11-22(34-4)12-10-21/h5-12,17H,13-16,18H2,1-4H3,(H,32,33)