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

Systemtic Name: 3-[[4-(4-ethanoylpiperazin-1-yl)-6-ethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(4-acetylpiperazin-1-yl)-6-ethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(4-acetyl-1-piperazinyl)-6-ethyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(4-acetylpiperazin-1-yl)-6-ethylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(4-acetylpiperazino)-6-ethyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C20H24N4O3S MolecularWeight: 400.49456

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N4O3S/c1-3-17-12-18(24-9-7-23(8-10-24)14(2)25)22-20(21-17)28-13-15-5-4-6-16(11-15)19(26)27/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,26,27)