Bicarbonate Ion → 1-[[5-[[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxy]ethyl (2-methylcyclohexyl) carbonate

HRID 663174Notes

Reaction equation

HRID 663174 reaction equation
[C:46](=[O:47])([O-:48])[OH:49].[CH3:51][CH:52]1[CH:53]([O:58][C:59]([O:60][CH:61]([CH3:62])[Cl:63])=[O:64])[CH2:54][CH2:55][CH2:56][CH2:57]1.[K+:50].[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][c:41]([CH3:44])[cH:42][cH:43]1)=[O:45].[O:65]=[CH:66][N:67]([CH3:68])[CH3:69]>>[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][CH:61]([O:60][C:59]([O:58][CH:53]3[CH:52]([CH3:51])[CH2:57][CH2:56][CH2:55][CH2:54]3)=[O:64])[CH3:62])[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][c:41]([CH3:44])[cH:42][cH:43]1)=[O:45]

Participants

6

Reactant 5

HCID 769Bicarbonate IonHCID 813Potassium CationHCID 6228DimethylformamideHCID 774266391-Chloroethyl (2-methylcyclohexyl) carbonateHCID 136334026N-[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]-4-methylbenzamide

Product 1

HCID 1784935401-[[5-[[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]-[4-[N'-(4-methylbenzoyl)carbamimidoyl]anilino]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxy]ethyl (2-methylcyclohexyl) carbonate

Sources & evidence

ORD record
ord-876b17c0e7be494b88e9ca74292a9d1b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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