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

Systemtic Name: 3-[[4-ethyl-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(4-benzylpiperazin-1-yl)-6-ethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-ethyl-6-[4-(phenylmethyl)-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(4-benzylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(4-benzylpiperazino)-6-ethyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C25H28N4O2S MolecularWeight: 448.58042

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)CC4=CC=CC=C4

Isomeric SMILES

CCC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H28N4O2S/c1-2-22-16-23(29-13-11-28(12-14-29)17-19-7-4-3-5-8-19)27-25(26-22)32-18-20-9-6-10-21(15-20)24(30)31/h3-10,15-16H,2,11-14,17-18H2,1H3,(H,30,31)