4-[[4-methyl-6-oxidanidyl-5-(phenylmethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[4-methyl-6-oxidanidyl-5-(phenylmethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate Openeye Name: 4-[(5-benzyl-4-methyl-6-oxido-pyrimidin-2-yl)sulfanylmethyl]benzoate CAS Name: 4-[[[4-methyl-6-oxido-5-(phenylmethyl)-2-pyrimidinyl]thio]methyl]benzoate IUPAC Name: 4-[(5-benzyl-4-methyl-6-oxidopyrimidin-2-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(5-benzyl-4-methyl-6-oxido-pyrimidin-2-yl)thio]methyl]benzoate Formula: C20H16N2O3S-2 MolecularWeight: 364.41764

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=N1)SCC2=CC=C(C=C2)C(=O)[O-])[O-])CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=NC(=N1)SCC2=CC=C(C=C2)C(=O)[O-])[O-])CC3=CC=CC=C3

InChI

InChI=1S/C20H18N2O3S/c1-13-17(11-14-5-3-2-4-6-14)18(23)22-20(21-13)26-12-15-7-9-16(10-8-15)19(24)25/h2-10H,11-12H2,1H3,(H,24,25)(H,21,22,23)/p-2