Ethanol → HCID 66995981, compound

HRID 1216075Notes

Reaction equation

HRID 1216075 reaction equation
[C:70](=[O:71])([O-:72])[O-:73].[CH3:28][C:29]1([CH3:30])[C:31]([CH3:32])([CH3:33])[O:34][B:35]([c:36]2[cH:37][cH:38][c:39]([O:40][CH2:41][CH:42]([C:43](=[O:44])[O:45][CH3:46])[NH:47][C:48]([c:49]3[cH:50][cH:51][cH:52][cH:53][cH:54]3)([c:55]3[cH:56][cH:57][cH:58][cH:59][cH:60]3)[c:61]3[cH:62][cH:63][cH:64][cH:65][cH:66]3)[cH:67][cH:68]2)[O:69]1.[CH3:76][CH2:77][OH:78].[Cl:1][c:2]1[n:3][c:4]([NH2:27])[n:5][c:6]([O:8][CH:9]([C:10]([F:11])([F:12])[F:13])[c:14]2[cH:15][cH:16][c:17](-[c:20]3[cH:21][c:22]([F:26])[cH:23][cH:24][cH:25]3)[cH:18][cH:19]2)[cH:7]1.[Na+:74].[Na+:75].[OH2:79]>>[c:2]1(-[c:36]2[cH:37][cH:38][c:39]([O:40][CH2:41][CH:42]([C:43](=[O:44])[O:45][CH3:46])[NH:47][C:48]([c:49]3[cH:50][cH:51][cH:52][cH:53][cH:54]3)([c:55]3[cH:56][cH:57][cH:58][cH:59][cH:60]3)[c:61]3[cH:62][cH:63][cH:64][cH:65][cH:66]3)[cH:67][cH:68]2)[n:3][c:4]([NH2:27])[n:5][c:6]([O:8][CH:9]([C:10]([F:11])([F:12])[F:13])[c:14]2[cH:15][cH:16][c:17](-[c:20]3[cH:21][c:22]([F:26])[cH:23][cH:24][cH:25]3)[cH:18][cH:19]2)[cH:7]1

Participants

7

Reactant 6

HCID 702EthanolHCID 923Sodium ion2×HCID 962WaterHCID 19660Carbonate IonHCID 585161494-Chloro-6-(2,2,2-trifluoro-1-(3'-fluorobiphenyl-4-yl)ethoxy)pyrimidin-2-amineHCID 66995569HCID 66995569, compound

Product 1

HCID 66995981HCID 66995981, compound

Sources & evidence

ORD record
ord-8b5cfefe082b4d4f9e9e3bf212211f9e
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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