3-[(4,5-dimethyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 3-[(4,5-dimethyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(4,5-dimethyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[[4,5-dimethyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[(4,5-dimethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(4,5-dimethyl-6-pyrrolidino-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C18H21N3O2S MolecularWeight: 343.44324

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(N=C(N=C1N2CCCC2)SCC3=CC=CC(=C3)C(=O)O)C

Isomeric SMILES

CC1=C(N=C(N=C1N2CCCC2)SCC3=CC=CC(=C3)C(=O)O)C

InChI

InChI=1S/C18H21N3O2S/c1-12-13(2)19-18(20-16(12)21-8-3-4-9-21)24-11-14-6-5-7-15(10-14)17(22)23/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,22,23)