Bicarbonate Ion → 1-O-[[5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl] 3-O-propan-2-yl 2,2-dimethylpropanedioate

HRID 117372Notes

Reaction equation

HRID 117372 reaction equation
[C:47](=[O:48])([O-:49])[OH:50].[CH3:1][C:2]([CH2:3][O:4][C:5]([N:6]=[C:7]([c:8]1[cH:9][cH:10][c:11]([NH:14][CH:15]([c:16]2[c:17]([F:28])[c:18]([O:24][CH2:25][CH2:26][OH:27])[cH:19][c:20]([O:22][CH3:23])[cH:21]2)[c:29]2[n:30][n:31](-[c:37]3[n:38][cH:39][cH:40][cH:41][n:42]3)[c:32]([O:34][CH2:35][Cl:36])[n:33]2)[cH:12][cH:13]1)[NH2:43])=[O:44])([CH3:45])[CH3:46].[CH:54]([CH3:55])([CH3:56])[O:57][C:58]([C:59]([C:60](=[O:61])[OH:62])([CH3:63])[CH3:64])=[O:65].[I-:53].[K+:51].[Na+:52].[O:66]=[CH:67][N:68]([CH3:69])[CH3:70]>>[CH3:1][C:2]([CH2:3][O:4][C:5]([N:6]=[C:7]([c:8]1[cH:9][cH:10][c:11]([NH:14][CH:15]([c:16]2[c:17]([F:28])[c:18]([O:24][CH2:25][CH2:26][OH:27])[cH:19][c:20]([O:22][CH3:23])[cH:21]2)[c:29]2[n:30][n:31](-[c:37]3[n:38][cH:39][cH:40][cH:41][n:42]3)[c:32]([O:34][CH2:35][O:62][C:60]([C:59]([C:58]([O:57][CH:54]([CH3:55])[CH3:56])=[O:65])([CH3:63])[CH3:64])=[O:61])[n:33]2)[cH:12][cH:13]1)[NH2:43])=[O:44])([CH3:45])[CH3:46]

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 813Potassium CationHCID 923Sodium ionHCID 6228DimethylformamideHCID 30165Iodide IonHCID 212436462,2-Dimethylmalonic acid monoisopropyl esterHCID 67470504[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]carbamic acid 2,2-dimethylpropyl ester

Product 1

HCID 761662051-O-[[5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl] 3-O-propan-2-yl 2,2-dimethylpropanedioate

Sources & evidence

ORD record
ord-b6bb8027d0b74e79a321abf458353b8b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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