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

Systemtic Name: 4-[[4-[cyclohexyl(methyl)amino]-6-ethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-[cyclohexyl(methyl)amino]-6-ethyl-pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-[cyclohexyl(methyl)amino]-6-ethyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-[cyclohexyl(methyl)amino]-6-ethylpyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-[cyclohexyl(methyl)amino]-6-ethyl-pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C21H27N3O2S MolecularWeight: 385.52298

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)N(C)C3CCCCC3

Isomeric SMILES

CCC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)O)N(C)C3CCCCC3

InChI

InChI=1S/C21H27N3O2S/c1-3-17-13-19(24(2)18-7-5-4-6-8-18)23-21(22-17)27-14-15-9-11-16(12-10-15)20(25)26/h9-13,18H,3-8,14H2,1-2H3,(H,25,26)