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

Systemtic Name: 3-[(4-tert-butyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(4-tert-butyl-6-pyrrolidin-1-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-tert-butyl-6-(1-pyrrolidinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[(4-tert-butyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(4-tert-butyl-6-pyrrolidino-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C20H25N3O2S MolecularWeight: 371.4964

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H25N3O2S/c1-20(2,3)16-12-17(23-9-4-5-10-23)22-19(21-16)26-13-14-7-6-8-15(11-14)18(24)25/h6-8,11-12H,4-5,9-10,13H2,1-3H3,(H,24,25)