6-(6-methyl-2-phenyl-pyrimidin-4-yl)sulfanylhexyl (E)-3-azanylbut-2-enoate

Systemtic Name: 6-(6-methyl-2-phenyl-pyrimidin-4-yl)sulfanylhexyl (E)-3-azanylbut-2-enoate Openeye Name: 6-(6-methyl-2-phenyl-pyrimidin-4-yl)sulfanylhexyl (E)-3-aminobut-2-enoate CAS Name: (E)-3-amino-2-butenoic acid 6-[(6-methyl-2-phenyl-4-pyrimidinyl)thio]hexyl ester IUPAC Name: 6-(6-methyl-2-phenylpyrimidin-4-yl)sulfanylhexyl (E)-3-aminobut-2-enoate Traditional Name: (E)-3-aminobut-2-enoic acid 6-[(6-methyl-2-phenyl-pyrimidin-4-yl)thio]hexyl ester Formula: C21H27N3O2S MolecularWeight: 385.52298

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)C2=CC=CC=C2)SCCCCCCOC(=O)C=C(C)N

Isomeric SMILES

CC1=CC(=NC(=N1)C2=CC=CC=C2)SCCCCCCOC(=O)/C=C(\C)/N

InChI

InChI=1S/C21H27N3O2S/c1-16(22)14-20(25)26-12-8-3-4-9-13-27-19-15-17(2)23-21(24-19)18-10-6-5-7-11-18/h5-7,10-11,14-15H,3-4,8-9,12-13,22H2,1-2H3/b16-14+