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

Systemtic Name: 3-[(4-propan-2-yl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(4-isopropyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-propan-2-yl-6-(1-pyrrolidinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[(4-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(4-isopropyl-6-pyrrolidino-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C19H23N3O2S MolecularWeight: 357.46982

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCCC3

Isomeric SMILES

CC(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCCC3

InChI

InChI=1S/C19H23N3O2S/c1-13(2)16-11-17(22-8-3-4-9-22)21-19(20-16)25-12-14-6-5-7-15(10-14)18(23)24/h5-7,10-11,13H,3-4,8-9,12H2,1-2H3,(H,23,24)