Bromide ion → 4'-[(5-Oxo-4-{trans-4-[(2-oxobut-3-en-1-yl)oxy]cyclohexyl}-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]biphenyl-2-carbonitrile

HRID 2335003Notes

Reaction equation

HRID 2335003 reaction equation
[Br-:43].[C:1](#[N:2])[c:3]1[c:4](-[c:9]2[cH:10][cH:11][c:12]([CH2:15][c:16]3[c:17](=[O:42])[n:18]([CH:28]4[CH2:29][CH2:30][CH:31]([O:34][CH2:35][C:36](=[O:37])[N:38]([O:39][CH3:40])[CH3:41])[CH2:32][CH2:33]4)[c:19]4[n:20]([c:21]3[CH2:22][CH2:23][CH3:24])[n:25][cH:26][n:27]4)[cH:13][cH:14]2)[cH:5][cH:6][cH:7][cH:8]1.[CH:44](=[CH2:45])[Mg+:46].[ClH:47].[O:48]1[CH2:49][CH2:50][CH2:51][CH2:52]1>>[C:1](#[N:2])[c:3]1[c:4](-[c:9]2[cH:10][cH:11][c:12]([CH2:15][c:16]3[c:17](=[O:42])[n:18]([CH:28]4[CH2:29][CH2:30][CH:31]([O:34][CH2:35][C:36](=[O:37])[CH:44]=[CH2:45])[CH2:32][CH2:33]4)[c:19]4[n:20]([c:21]3[CH2:22][CH2:23][CH3:24])[n:25][cH:26][n:27]4)[cH:13][cH:14]2)[cH:5][cH:6][cH:7][cH:8]1

Participants

6

Reactant 5

HCID 259Bromide ionHCID 313Hydrochloric AcidHCID 8028TetrahydrofuranHCID 866440322-[(trans-4-{6-[(2'-cyanobiphenyl-4-yl)methyl]-5-oxo-7-propyl[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl}cyclohexyl)oxy]-N-methoxy-N-methylacetamideHCID 178461832HCID 178461832, compound

Product 1

HCID 670090374'-[(5-Oxo-4-{trans-4-[(2-oxobut-3-en-1-yl)oxy]cyclohexyl}-7-propyl-4,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)methyl]biphenyl-2-carbonitrile

Sources & evidence

ORD record
ord-83749add8c8947d4a4fd8bab10e24594
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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