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

Systemtic Name: 3-[(4-tert-butyl-6-morpholin-4-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(4-tert-butyl-6-morpholino-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-tert-butyl-6-(4-morpholinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(4-tert-butyl-6-morpholino-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C20H25N3O3S MolecularWeight: 387.4958

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCOCC3

Isomeric SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCOCC3

InChI

InChI=1S/C20H25N3O3S/c1-20(2,3)16-12-17(23-7-9-26-10-8-23)22-19(21-16)27-13-14-5-4-6-15(11-14)18(24)25/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,25)