Ammonium → HCID 58015004, compound

HRID 1126905Notes

Reaction equation

HRID 1126905 reaction equation
[CH3:32][CH2:33][N:34]([CH2:35][CH3:36])[CH2:37][CH3:38].[CH3:46][N:47]([C:48]([N:49]([CH3:50])[CH3:51])=[N+:52]1[c:53]2[c:54]([n:55][cH:56][cH:57][cH:58]2)[N+:59]([O-:60])=[N:61]1)[CH3:62].[CH3:65][CH2:66][O:67][C:68](=[O:69])[CH3:70].[CH3:71][N:72]([CH3:73])[CH:74]=[O:75].[CH:1]1([N:7]2[c:8]3[c:9]([cH:18][n:19][c:20]([NH:22][c:23]4[cH:24][cH:25][c:26]([C:27](=[O:28])[OH:29])[cH:30][cH:31]4)[n:21]3)[N:10]([CH3:17])[C:11](=[O:16])[C:12]([F:14])([F:15])[CH2:13]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1.[Cl-:63].[NH4+:64].[P-:39]([F:40])([F:41])([F:42])([F:43])([F:44])[F:45]>>[CH:1]1([N:7]2[c:8]3[c:9]([cH:18][n:19][c:20]([NH:22][c:23]4[cH:24][cH:25][c:26]([C:27](=[O:28])[NH2:34])[cH:30][cH:31]4)[n:21]3)[N:10]([CH3:17])[C:11](=[O:16])[C:12]([F:14])([F:15])[CH2:13]2)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1

Participants

9

Reactant 8

HCID 223AmmoniumHCID 312ChlorideHCID 6228DimethylformamideHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 9886HexafluorophosphateHCID 580150954-(9-cyclohexyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-benzoic acidHCID 178484291HCID 178484291, compound

Product 1

HCID 58015004HCID 58015004, compound

Sources & evidence

ORD record
ord-b979a97895f24d1aab55cbd5281e4eb9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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