4-[[4-ethyl-6-[methyl-(phenylmethyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4-ethyl-6-[methyl-(phenylmethyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-[benzyl(methyl)amino]-6-ethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-ethyl-6-[methyl-(phenylmethyl)amino]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-[benzyl(methyl)amino]-6-ethylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-[benzyl(methyl)amino]-6-ethyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C22H23N3O2S MolecularWeight: 393.50192

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)N(C)CC3=CC=CC=C3

Isomeric SMILES

CCC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)N(C)CC3=CC=CC=C3

InChI

InChI=1S/C22H23N3O2S/c1-3-19-13-20(25(2)14-16-7-5-4-6-8-16)24-22(23-19)28-15-17-9-11-18(12-10-17)21(26)27/h4-13H,3,14-15H2,1-2H3,(H,26,27)