Acetic Acid → 6-[4-(Methylsulfonyl)phenyl]-5-phenyl-4-[4-(1,3-thiazol-2-yl methyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

HRID 2330817Notes

Reaction equation

HRID 2330817 reaction equation
[C:40]([O:41][BH-:42]([O:43][C:44](=[O:45])[CH3:46])[O:47][C:48](=[O:49])[CH3:50])(=[O:51])[CH3:52].[C:63]([O:64][CH2:65][CH3:66])(=[O:67])[CH3:68].[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:11]2[c:12](-[c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[c:13]([N:21]3[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]3)[n:14][c:15]([C:17]([F:18])([F:19])[F:20])[n:16]2)[cH:9][cH:10]1.[CH3:54][C:55](=[O:56])[OH:57].[Cl:58][CH:59]([Cl:60])[CH3:61].[Na+:53].[OH2:62].[s:33]1[c:34]([CH:38]=[O:39])[n:35][cH:36][cH:37]1>>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][cH:7][c:8](-[c:11]2[c:12](-[c:27]3[cH:28][cH:29][cH:30][cH:31][cH:32]3)[c:13]([N:21]3[CH2:22][CH2:23][N:24]([CH2:38][c:34]4[s:33][cH:37][cH:36][n:35]4)[CH2:25][CH2:26]3)[n:14][c:15]([C:17]([F:18])([F:19])[F:20])[n:16]2)[cH:9][cH:10]1

Participants

9

Reactant 8

HCID 176Acetic AcidHCID 923Sodium ionHCID 962WaterHCID 63651,1-DichloroethaneHCID 8857Ethyl AcetateHCID 2724942TriacetoxyborohydrideHCID 27349031,3-Thiazole-2-carbaldehydeHCID 580894536-[4-(Methylsulfonyl)phenyl]-5-phenyl-4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine

Product 1

HCID 249586646-[4-(Methylsulfonyl)phenyl]-5-phenyl-4-[4-(1,3-thiazol-2-yl methyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine

Sources & evidence

ORD record
ord-186560addca24775ade1588bf83a9463
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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