3-[[4-(4-ethanoylpiperazin-1-yl)-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-(4-ethanoylpiperazin-1-yl)-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(4-acetylpiperazin-1-yl)-6-methyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(4-acetyl-1-piperazinyl)-6-methyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(4-acetylpiperazin-1-yl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(4-acetylpiperazino)-6-methyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C19H22N4O3S MolecularWeight: 386.46798

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)C(=O)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCN(CC3)C(=O)C

InChI

InChI=1S/C19H22N4O3S/c1-13-10-17(23-8-6-22(7-9-23)14(2)24)21-19(20-13)27-12-15-4-3-5-16(11-15)18(25)26/h3-5,10-11H,6-9,12H2,1-2H3,(H,25,26)