Ammonium → N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3,5-dimethylpiperazine-1-sulfonamide

HRID 1132540Notes

Reaction equation

HRID 1132540 reaction equation
[C:47](=[O:48])([O-:49])[O-:50].[CH3:137][CH2:138][O:139][C:140]([CH3:141])=[O:142].[CH3:1][CH:2]1[CH2:3][N:4]([S:9](=[O:10])(=[O:11])[NH2:12])[CH2:5][CH:6]([CH3:8])[NH:7]1.[CH:100](=[CH:101][C:102]([CH:103]=[CH:104][c:105]1[cH:106][cH:107][cH:108][cH:109][cH:110]1)=[O:111])[c:112]1[cH:113][cH:114][cH:115][cH:116][cH:117]1.[CH:118](=[CH:119][C:120]([CH:121]=[CH:122][c:123]1[cH:124][cH:125][cH:126][cH:127][cH:128]1)=[O:129])[c:130]1[cH:131][cH:132][cH:133][cH:134][cH:135]1.[CH:13]1([P:14]([CH:15]2[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]2)[c:21]2[cH:22][cH:23][cH:24][cH:25][c:26]2-[c:27]2[c:28]([CH:29]([CH3:30])[CH3:31])[cH:32][c:33]([CH:34]([CH3:35])[CH3:36])[cH:37][c:38]2[CH:39]([CH3:40])[CH3:41])[CH2:42][CH2:43][CH2:44][CH2:45][CH2:46]1.[CH:82](=[CH:83][C:84]([CH:85]=[CH:86][c:87]1[cH:88][cH:89][cH:90][cH:91][cH:92]1)=[O:93])[c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1.[Cl-:72].[Cl:53][c:54]1[n:55][c:56]([S:62][CH2:63][c:64]2[c:65]([F:71])[c:66]([F:70])[cH:67][cH:68][cH:69]2)[n:57][c:58]([O:60][CH3:61])[cH:59]1.[Cs+:51].[Cs+:52].[NH4+:73].[O:74]1[CH2:75][CH2:76][O:77][CH2:78][CH2:79]1.[OH2:136].[Pd:80].[Pd:81]>>[CH3:1][CH:2]1[CH2:3][N:4]([S:9](=[O:10])(=[O:11])[NH:12][c:54]2[n:55][c:56]([S:62][CH2:63][c:64]3[c:65]([F:71])[c:66]([F:70])[cH:67][cH:68][cH:69]3)[n:57][c:58]([O:60][CH3:61])[cH:59]2)[CH2:5][CH:6]([CH3:8])[NH:7]1

Participants

13

Reactant 12

HCID 223AmmoniumHCID 312ChlorideHCID 962WaterHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 23938Palladium2×HCID 312751,4-DioxaneHCID 95417Dibenzylidene acetone3×HCID 104967Cesium cation2×HCID 111557942-Dicyclohexylphosphino-2',4',6'-triisoprophylbiphenylHCID 66702089HCID 66702089, compoundHCID 866198774-Chloro-2-([(2,3-difluorophenyl)methyl]thio]-6-methoxypyrimidine

Product 1

HCID 72326175N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-3,5-dimethylpiperazine-1-sulfonamide

Sources & evidence

ORD record
ord-ae8bad6e037c4b129b10c202cf911bd0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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