Acetate → 3-(4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl)-6-(2-phenylcyclopropyl)pyrimidin-4(3H)-one

HRID 2127683Notes

Reaction equation

HRID 2127683 reaction equation
[CH3:62][c:63]1[cH:64][cH:65][cH:66][cH:67][cH:68]1.[CH:1]1([P:2]([CH:3]2[CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]2)[CH:9]2[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]2)[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]1.[Cl:20][c:21]1[cH:22][c:23](=[O:41])[n:24](-[c:27]2[cH:28][c:29]([O:39][CH3:40])[c:30]([O:33][CH2:34][C:35]([CH3:36])([CH3:37])[OH:38])[cH:31][cH:32]2)[cH:25][n:26]1.[K+:59].[K+:60].[K+:61].[O-:70][C:71]([CH3:72])=[O:73].[O-:74][C:75]([CH3:76])=[O:77].[OH2:78].[P:54]([O-:55])([O-:56])([O-:57])=[O:58].[Pd+2:69].[c:42]1([CH:48]2[CH:49]([B:51]([OH:52])[OH:53])[CH2:50]2)[cH:43][cH:44][cH:45][cH:46][cH:47]1>>[c:21]1([CH:49]2[CH:48]([c:42]3[cH:43][cH:44][cH:45][cH:46][cH:47]3)[CH2:50]2)[cH:22][c:23](=[O:41])[n:24](-[c:27]2[cH:28][c:29]([O:39][CH3:40])[c:30]([O:33][CH2:34][C:35]([CH3:36])([CH3:37])[OH:38])[cH:31][cH:32]2)[cH:25][n:26]1

Participants

10

Reactant 9

HCID 175Acetate2×HCID 813Potassium Cation3×HCID 962WaterHCID 1061PhosphateHCID 1140TolueneHCID 75806TricyclohexylphosphineHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 12982400(2-Phenylcyclopropyl)boronic acidHCID 585799166-chloro-3-(4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl)-pyrimidin-4(3H)-one

Product 1

HCID 585798413-(4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl)-6-(2-phenylcyclopropyl)pyrimidin-4(3H)-one

Sources & evidence

ORD record
ord-6171d320779e40c5b4042561e0a4ed70
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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