3-[[4-chloranyl-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-chloranyl-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-chloro-6-[cyclohexyl(methyl)amino]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C19H22ClN3O2S MolecularWeight: 391.91488

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCCCC1)C2=CC(=NC(=N2)SCC3=CC=CC(=C3)C(=O)O)Cl

Isomeric SMILES

CN(C1CCCCC1)C2=CC(=NC(=N2)SCC3=CC=CC(=C3)C(=O)O)Cl

InChI

InChI=1S/C19H22ClN3O2S/c1-23(15-8-3-2-4-9-15)17-11-16(20)21-19(22-17)26-12-13-6-5-7-14(10-13)18(24)25/h5-7,10-11,15H,2-4,8-9,12H2,1H3,(H,24,25)