4-[[4-(4-methylpiperazin-4-ium-1-yl)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[4-(4-methylpiperazin-4-ium-1-yl)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-(4-methylpiperazin-4-ium-1-yl)-6-phenyl-pyrimidin-2-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-(4-methyl-1-piperazin-4-iumyl)-6-phenyl-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 4-[[4-(4-methylpiperazin-4-ium-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-(4-methylpiperazin-4-ium-1-yl)-6-phenyl-pyrimidin-2-yl]thio]methyl]benzoate Formula: C23H24N4O2S MolecularWeight: 420.52726

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)[O-]

InChI

InChI=1S/C23H24N4O2S/c1-26-11-13-27(14-12-26)21-15-20(18-5-3-2-4-6-18)24-23(25-21)30-16-17-7-9-19(10-8-17)22(28)29/h2-10,15H,11-14,16H2,1H3,(H,28,29)