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

Systemtic Name: 4-[[4-ethyl-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-ethyl-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-ethyl-6-(4-ethyl-1-piperazinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-ethyl-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-ethyl-6-(4-ethylpiperazino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H26N4O2S/c1-3-17-13-18(24-11-9-23(4-2)10-12-24)22-20(21-17)27-14-15-5-7-16(8-6-15)19(25)26/h5-8,13H,3-4,9-12,14H2,1-2H3,(H,25,26)