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

Systemtic Name: 3-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-ethyl-6-(4-methyl-1-piperazinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-ethyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-ethyl-6-(4-methylpiperazino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C19H24N4O2S MolecularWeight: 372.48446

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H24N4O2S/c1-3-16-12-17(23-9-7-22(2)8-10-23)21-19(20-16)26-13-14-5-4-6-15(11-14)18(24)25/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,24,25)