4-[[4,5-dimethyl-6-[methyl-(phenylmethyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[4,5-dimethyl-6-[methyl-(phenylmethyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-[benzyl(methyl)amino]-5,6-dimethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4,5-dimethyl-6-[methyl-(phenylmethyl)amino]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-[benzyl(methyl)amino]-5,6-dimethylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-[benzyl(methyl)amino]-5,6-dimethyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C22H23N3O2S MolecularWeight: 393.50192

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(N=C1N(C)CC2=CC=CC=C2)SCC3=CC=C(C=C3)C(=O)O)C

Isomeric SMILES

CC1=C(N=C(N=C1N(C)CC2=CC=CC=C2)SCC3=CC=C(C=C3)C(=O)O)C

InChI

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