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

Systemtic Name: 3-[[4-chloranyl-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-chloro-6-[4-(o-tolyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-chloro-6-[4-(2-methylphenyl)-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-chloro-6-[4-(o-tolyl)piperazino]pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C23H23ClN4O2S MolecularWeight: 454.97232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2CCN(CC2)C3=CC(=NC(=N3)SCC4=CC=CC(=C4)C(=O)O)Cl

Isomeric SMILES

CC1=CC=CC=C1N2CCN(CC2)C3=CC(=NC(=N3)SCC4=CC=CC(=C4)C(=O)O)Cl

InChI

InChI=1S/C23H23ClN4O2S/c1-16-5-2-3-8-19(16)27-9-11-28(12-10-27)21-14-20(24)25-23(26-21)31-15-17-6-4-7-18(13-17)22(29)30/h2-8,13-14H,9-12,15H2,1H3,(H,29,30)