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

Systemtic Name: 4-[[4,5-dimethyl-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4,5-dimethyl-6-[4-(phenylmethyl)-1-piperazinyl]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[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=C(C=C4)C(=O)O)C

Isomeric SMILES

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

InChI

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