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

Systemtic Name: 3-[(4-ethyl-6-morpholin-4-yl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(4-ethyl-6-morpholino-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-ethyl-6-(4-morpholinyl)-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[(4-ethyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(4-ethyl-6-morpholino-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C18H21N3O3S MolecularWeight: 359.44264

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCOCC3

Isomeric SMILES

CCC1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N3CCOCC3

InChI

InChI=1S/C18H21N3O3S/c1-2-15-11-16(21-6-8-24-9-7-21)20-18(19-15)25-12-13-4-3-5-14(10-13)17(22)23/h3-5,10-11H,2,6-9,12H2,1H3,(H,22,23)