Dimethyl Sulfoxide → 5-[1-tert-Butyl-2-(5-methanesulfonyl-2-[1,2,4]triazol-1-yl-phenyl)-1H-benzoimidazol-5-yl]-pyrimidin-2-ylamine

HRID 102652

Reaction equation

HRID 102652 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5](-[n:28]2[n:29][cH:30][n:31][cH:32]2)[c:6](-[c:8]2[n:9][c:10]3[c:11]([n:12]2[C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18][c:19](-[c:21]2[cH:22][n:23][c:24]([NH2:27])[n:25][cH:26]2)[cH:20]3)[cH:7]1.[CH3:34][S:35](=[O:36])[OH:37].[CH3:38][NH:39][CH2:40][CH2:41][NH:42][CH3:43].[CH3:44][S:45]([CH3:46])=[O:47].[CH3:48][CH2:49][O:50][C:51]([CH3:52])=[O:53].[Cu+2:63].[F:55][C:56]([F:57])([F:58])[S:59]([O-:60])(=[O:61])=[O:62].[F:64][C:65]([F:66])([F:67])[S:68]([O-:69])(=[O:70])=[O:71].[Na:33].[OH2:54]>>[c:2]1([S:35]([CH3:34])(=[O:36])=[O:37])[cH:3][cH:4][c:5](-[n:28]2[n:29][cH:30][n:31][cH:32]2)[c:6](-[c:8]2[n:9][c:10]3[c:11]([n:12]2[C:13]([CH3:14])([CH3:15])[CH3:16])[cH:17][cH:18][c:19](-[c:21]2[cH:22][n:23][c:24]([NH2:27])[n:25][cH:26]2)[cH:20]3)[cH:7]1

Participants

10

Reactant 9

HCID 679Dimethyl SulfoxideHCID 962WaterHCID 8070N,N'-DimethylethylenediamineHCID 8857Ethyl AcetateHCID 27099Cupric cationHCID 87251Methanesulfinic acidHCID 2758875Trifluoromethanesulfonate2×HCID 5360545SodiumHCID 585418955-[2-(5-Bromo-2-1,2,4-triazol-1-yl-phenyl)-1-tert-butyl-1H-benzimidazol-5-yl]-pyrimidin-2-ylamine

Product 1

HCID 532382985-[1-tert-Butyl-2-(5-methanesulfonyl-2-[1,2,4]triazol-1-yl-phenyl)-1H-benzoimidazol-5-yl]-pyrimidin-2-ylamine

Sources & evidence

ORD record
ord-46e6e3a77e374e37a1c8711f1bec69e5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

Loading…