Sodium ion → 2-Amino-3-(4-{2-amino-6-[2,2,2-trifluoro-1-(2-trifluoromethylphenyl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid

HRID 702181

Reaction equation

HRID 702181 reaction equation
[B:25]([OH:26])([OH:27])[c:28]1[cH:29][cH:30][c:31]([CH2:32][CH:33]([NH2:34])[C:35](=[O:36])[OH:37])[cH:38][cH:39]1.[CH3:40][C:41]#[N:42].[Cl:1][c:2]1[n:3][c:4]([NH2:24])[n:5][c:6]([O:8][CH:9]([C:10]([F:11])([F:12])[F:13])[c:14]2[c:15]([C:20]([F:21])([F:22])[F:23])[cH:16][cH:17][cH:18][cH:19]2)[cH:7]1.[Na+:43].[Na+:44].[O-:45][C:46](=[O:47])[O-:48].[OH2:49]>>[c:2]1(-[c:28]2[cH:29][cH:30][c:31]([CH2:32][CH:33]([NH2:34])[C:35](=[O:36])[OH:37])[cH:38][cH:39]2)[n:3][c:4]([NH2:24])[n:5][c:6]([O:8][CH:9]([C:10]([F:11])([F:12])[F:13])[c:14]2[c:15]([C:20]([F:21])([F:22])[F:23])[cH:16][cH:17][cH:18][cH:19]2)[cH:7]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 962WaterHCID 6342AcetonitrileHCID 19660Carbonate IonHCID 53503p-BoronophenylalanineHCID 866142934-Chloro-2-amino-6-[1-(2-trifluoromethylphenyl)-2,2,2-trifluoro-ethoxy]-pyrimidine

Product 1

HCID 740736982-Amino-3-(4-{2-amino-6-[2,2,2-trifluoro-1-(2-trifluoromethylphenyl)-ethoxy]-pyrimidin-4-yl}-phenyl)-propionic acid

Sources & evidence

ORD record
ord-b299b87e806549e392459f95b3d2b6f9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

Loading…