Bicarbonate Ion → N-[1-amino-1-[4-({(5-chloromethoxy-1-pyrimidin-2-yl-1H-[1,2,4]triazol-3-yl)-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl}amino)phenyl]methylidene]benzamide
Reaction equation
[C:45](=[O:46])([O-:47])[OH:48].[CH2:62]([N+:63]([CH2:64][CH2:65][CH2:66][CH3:67])([CH2:68][CH2:69][CH2:70][CH3:71])[CH2:72][CH2:73][CH2:74][CH3:75])[CH2:76][CH2:77][CH3:78].[CH2:89]1[O:90][CH2:91][CH2:92][CH2:93]1.[CH3:80][CH2:81][O:82][C:83](=[O:84])[CH3:85].[Cl:86][CH2:87][Cl:88].[NH2:1][C:2]([c:3]1[cH:4][cH:5][c:6]([NH:9][CH:10]([c:11]2[n:12][n:13](-[c:17]3[n:18][cH:19][cH:20][cH:21][n:22]3)[c:14](=[O:16])[nH:15]2)[c:23]2[c:24]([F:35])[c:25]([O:31][CH2:32][CH2:33][OH:34])[cH:26][c:27]([O:29][CH3:30])[cH:28]2)[cH:7][cH:8]1)=[N:36][C:37]([c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1)=[O:44].[Na+:49].[OH2:79].[S:50]([Cl:51])([O:52][CH2:54][Cl:55])(=[O:53])=[O:56].[S:57]([O-:58])([OH:59])(=[O:60])=[O:61]>>[NH2:1][C:2]([c:3]1[cH:4][cH:5][c:6]([NH:9][CH:10]([c:11]2[n:12][n:13](-[c:17]3[n:18][cH:19][cH:20][cH:21][n:22]3)[c:14]([O:16][CH2:54][Cl:55])[n:15]2)[c:23]2[c:24]([F:35])[c:25]([O:31][CH2:32][CH2:33][OH:34])[cH:26][c:27]([O:29][CH3:30])[cH:28]2)[cH:7][cH:8]1)=[N:36][C:37]([c:38]1[cH:39][cH:40][cH:41][cH:42][cH:43]1)=[O:44]Participants
11
Reactant 10
HCID 769Bicarbonate Ion
HCID 923Sodium ion
HCID 962Water
HCID 6344Dichloromethane
HCID 8028Tetrahydrofuran
HCID 8857Ethyl Acetate
HCID 16028Tetrabutylammonium
HCID 61778Sulfate, hydrogen
HCID 2733556Chloromethyl chlorosulfate
HCID 136334022N-[1-amino-1-(4-{[[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4,5-dihydro-1H-[1,2,4]triazol-3-yl)methyl]amino}phenyl)methylidene]benzamideProduct 1
Sources & evidence
- ORD record
- ord-227a22434d2c446e9ba2db090c0f32e2
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (4/10)
Reaction notes
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