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

Systemtic Name: 3-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(4-ethyl-1-piperazinyl)-5,6-dimethyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(4-ethylpiperazin-1-yl)-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(4-ethylpiperazino)-5,6-dimethyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C20H26N4O2S MolecularWeight: 386.51104

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC(=NC(=C2C)C)SCC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CCN1CCN(CC1)C2=NC(=NC(=C2C)C)SCC3=CC=CC(=C3)C(=O)O

InChI

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