Sodium ion → tert-Butyl 2-methyl-2-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}-phenyl)-1,3-thiazol-2-yl]propanoate

HRID 1544973Notes

Reaction equation

HRID 1544973 reaction equation
[Br:1][c:2]1[cH:3][n:4][c:5]([C:7]([C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])([CH3:15])[CH3:16])[s:6]1.[C:50](=[O:51])([O-:52])[O-:53].[CH3:17][c:18]1[cH:19][c:20]([NH:33][c:34]2[n:35][cH:36][cH:37][c:38]([C:40]([F:41])([F:42])[F:43])[n:39]2)[cH:21][c:22]([B:24]2[O:25][C:26]([CH3:27])([CH3:28])[C:29]([CH3:30])([CH3:31])[O:32]2)[cH:23]1.[Na+:54].[Na+:55].[O:44]1[CH2:45][CH2:46][O:47][CH2:48][CH2:49]1.[OH2:56]>>[c:2]1(-[c:22]2[cH:21][c:20]([NH:33][c:34]3[n:35][cH:36][cH:37][c:38]([C:40]([F:41])([F:42])[F:43])[n:39]3)[cH:19][c:18]([CH3:17])[cH:23]2)[cH:3][n:4][c:5]([C:7]([C:8](=[O:9])[O:10][C:11]([CH3:12])([CH3:13])[CH3:14])([CH3:15])[CH3:16])[s:6]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 962WaterHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 58456089N-(3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-4-(trifluoromethyl)pyrimidin-2-amineHCID 67258229Tert-butyl 2-(5-bromo-1,3-thiazol-2-yl)-2-methylpropanoate

Product 1

HCID 58456207tert-Butyl 2-methyl-2-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}-phenyl)-1,3-thiazol-2-yl]propanoate

Sources & evidence

ORD record
ord-fc4f431ea24140f6b0589f9cb8b6fbb1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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