3-[[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(methoxymethyl)-6-(4-methyl-1-piperazinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-(methoxymethyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-(methoxymethyl)-6-(4-methylpiperazino)pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C19H24N4O3S MolecularWeight: 388.48386

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=NC(=NC(=C2)COC)SCC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

CN1CCN(CC1)C2=NC(=NC(=C2)COC)SCC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C19H24N4O3S/c1-22-6-8-23(9-7-22)17-11-16(12-26-2)20-19(21-17)27-13-14-4-3-5-15(10-14)18(24)25/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,24,25)