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

Systemtic Name: 3-[(4-morpholin-4-yl-6-phenyl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(4-morpholino-6-phenyl-pyrimidin-2-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-(4-morpholinyl)-6-phenyl-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[(4-morpholin-4-yl-6-phenylpyrimidin-2-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(4-morpholino-6-phenyl-pyrimidin-2-yl)thio]methyl]benzoic acid Formula: C22H21N3O3S MolecularWeight: 407.48544

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Descriptors Computed from Structure

Canonical SMILES:

C1COCCN1C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

C1COCCN1C2=NC(=NC(=C2)C3=CC=CC=C3)SCC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C22H21N3O3S/c26-21(27)18-8-4-5-16(13-18)15-29-22-23-19(17-6-2-1-3-7-17)14-20(24-22)25-9-11-28-12-10-25/h1-8,13-14H,9-12,15H2,(H,26,27)