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

Systemtic Name: 3-[[4-methyl-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(4-benzylpiperazin-1-yl)-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-methyl-6-[4-(phenylmethyl)-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(4-benzylpiperazino)-6-methyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C24H26N4O2S MolecularWeight: 434.55384

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C24H26N4O2S/c1-18-14-22(28-12-10-27(11-13-28)16-19-6-3-2-4-7-19)26-24(25-18)31-17-20-8-5-9-21(15-20)23(29)30/h2-9,14-15H,10-13,16-17H2,1H3,(H,29,30)