Ammonium → 5-(4,4-diethyl-2-oxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile

HRID 1235354Notes

Reaction equation

HRID 1235354 reaction equation
[Br:30][c:31]1[cH:32][c:33]2[c:34]([cH:44][cH:45]1)[NH:35][C:36](=[O:43])[O:37][C:38]2([CH2:39][CH3:40])[CH2:41][CH3:42].[C:46](=[O:47])([O-:48])[O-:49].[CH2:54]1[O:55][CH2:56][CH2:57][CH2:58]1.[CH3:1][n:2]1[c:3]([C:7]#[N:8])[cH:4][cH:5][cH:6]1.[CH:22]([N-:23][CH:24]([CH3:25])[CH3:26])([CH3:27])[CH3:28].[CH:9]([O:10][B:11]([O:12][CH:13]([CH3:14])[CH3:15])[O:16][CH:17]([CH3:18])[CH3:19])([CH3:20])[CH3:21].[Cl-:52].[K+:50].[K+:51].[Li+:29].[NH4+:53].[OH2:59]>>[CH3:1][n:2]1[c:3]([C:7]#[N:8])[cH:4][cH:5][c:6]1-[c:31]1[cH:32][c:33]2[c:34]([cH:44][cH:45]1)[NH:35][C:36](=[O:43])[O:37][C:38]2([CH2:39][CH3:40])[CH2:41][CH3:42]

Participants

12

Reactant 11

HCID 223AmmoniumHCID 312ChlorideHCID 813Potassium Cation2×HCID 962WaterHCID 8028TetrahydrofuranHCID 19660Carbonate IonHCID 21531Triisopropyl borateHCID 28486Lithium ionHCID 20641111-Methylpyrrole-2-carbonitrileHCID 5062348DiisopropylamideHCID 112775676-Bromo-4,4-diethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one

Product 1

HCID 112553235-(4,4-diethyl-2-oxo-1,4-dihydro-2H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile

Sources & evidence

ORD record
ord-8458fe50a2f54052b578b300d04ae1bd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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