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

Systemtic Name: 3-[[4-tert-butyl-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-tert-butyl-6-[4-(phenylmethyl)-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(4-benzylpiperazino)-6-tert-butyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C27H32N4O2S MolecularWeight: 476.63358

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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)CC4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C27H32N4O2S/c1-27(2,3)23-17-24(31-14-12-30(13-15-31)18-20-8-5-4-6-9-20)29-26(28-23)34-19-21-10-7-11-22(16-21)25(32)33/h4-11,16-17H,12-15,18-19H2,1-3H3,(H,32,33)