Hydrochloric Acid → [1-(1-Pyrimidin-2-yl-cyclopropyl-carbamoyl)-3-1,2,3-triazol-2-yl-propyl]-carbamic acid tert-butyl ester

HRID 174038Notes

Reaction equation

HRID 174038 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]([C:10](=[O:11])[OH:12])[CH2:13][CH2:14][n:15]1[n:16][cH:17][cH:18][n:19]1.[CH3:32][CH2:33][N:34]([CH2:35][CH3:36])[CH2:37][CH3:38].[CH3:69][CH2:70][O:71][C:72]([CH3:73])=[O:74].[ClH:20].[ClH:21].[O:63]=[CH:64][N:65]([CH3:66])[CH3:67].[OH2:68].[P-:39]([F:40])([F:41])([F:42])([F:43])([F:44])[F:45].[n:22]1[c:23]([C:28]2([NH2:31])[CH2:29][CH2:30]2)[n:24][cH:25][cH:26][cH:27]1.[n:46]1([O:47][C:48]([N:49]([CH3:50])[CH3:51])=[N+:52]([CH3:53])[CH3:54])[c:55]2[n:56][cH:57][cH:58][cH:59][c:60]2[n:61][n:62]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[NH:8][CH:9]([C:10](=[O:12])[NH:31][C:28]1([c:23]2[n:22][cH:27][cH:26][cH:25][n:24]2)[CH2:29][CH2:30]1)[CH2:13][CH2:14][n:15]1[n:16][cH:17][cH:18][n:19]1

Participants

10

Reactant 9

HCID 313Hydrochloric Acid2×HCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 569656591-(Pyrimidin-2-yl)cyclopropan-1-amineHCID 66897847HCID 66897847, compound

Product 1

HCID 67390356[1-(1-Pyrimidin-2-yl-cyclopropyl-carbamoyl)-3-1,2,3-triazol-2-yl-propyl]-carbamic acid tert-butyl ester

Sources & evidence

ORD record
ord-90dc635f72ea4a698599ed8d5d740063
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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