3-[[4,5-dimethyl-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4,5-dimethyl-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4,5-dimethyl-6-[4-(phenylmethyl)-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(4-benzylpiperazino)-5,6-dimethyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C25H28N4O2S MolecularWeight: 448.58042

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(N=C1N2CCN(CC2)CC3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O)C

Isomeric SMILES

CC1=C(N=C(N=C1N2CCN(CC2)CC3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O)C

InChI

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