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Sodium Carbonate → 4-(2-Fluoropyridin-4-yl)-2-(methylthio)pyrimidine

HRID 2365786
Notes
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Reaction equation

HRID 2365786 reaction equation
Br[C:2]1[CH:7]=[CH:6][N:5]=[C:4]([S:8][CH3:9])[N:3]=1.[F:10][C:11]1[CH:16]=[C:15](B(O)O)[CH:14]=[CH:13][N:12]=1.C([O-])([O-])=O.[Na+].[Na+]>O1CCOCC1.O.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2].C(Cl)Cl>[F:10][C:11]1[CH:16]=[C:15]([C:2]2[CH:7]=[CH:6][N:5]=[C:4]([S:8][CH3:9])[N:3]=2)[CH:14]=[CH:13][N:12]=1
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

6

Reactant 3

HCID 10340Sodium CarbonateHCID 27833962-Fluoropyridine-4-boronic acidHCID 457875314-Bromo-2-(methylsulfanyl)pyrimidine

Product 1

HCID 866966454-(2-Fluoropyridin-4-yl)-2-(methylthio)pyrimidineYield 90.5%

Reagents, catalysts & solvents 2

HCID 178418807HCID 178418807, compound
Catalyst
HCID 218864351,4-Dioxane--water (1/1)Solvent

Conditions

Temperature
85 °C

Procedure

A suspension of 4-bromo-2-(methylthio)pyrimidine (7.00 g, 34.1 mmol), 2-fluoropyridin-4-ylboronic acid (5.05 g, 35.8 mmol), Na2CO3 (10.9 g, 102 mmol) and Pd(dppf)Cl2 CH2Cl2 (1.40 g, 1.71 mmol) in dioxane/H2O (100 mL; 1:1) was heated to 85° C. under an Ar balloon for 2 hours. The reaction mixture was cooled to room temperature and concentrated. The residue was diluted with ethyl acetate (200 mL) and water (100 mL). The layers were separated, and the aqueous layer was extracted with ethyl acetate (1×). The organics were dried, filtered and concentrated. The crude product was purified via column chromatography, eluting with hexanes/ethyl acetate (3:1) to give 4-(2-fluoropyridin-4-yl)-2-(methylthio)pyrimidine (6.83 g, 90%) as a solid. 1H NMR (400 MHz, (CD3)2SO) δ 8.85 (d, J=5.2 Hz, 1H), 8.46 (d, J=5.2 Hz, 1H), 8.11 (m, 1H), 7.96 (d, J=5.2 Hz, 1H), 7.92 (s, 1H), 2.62 (s, 3H); m/z (APCI-pos) M+1=222.1.

Workup

  1. temperatureThe reaction mixture was cooled to room temperature
  2. concentrationconcentrated
  3. additionThe residue was diluted with ethyl acetate (200 mL) and water (100 mL)
  4. customThe layers were separated
  5. extractionthe aqueous layer was extracted with ethyl acetate (1×)
  6. customThe organics were dried
  7. filtrationfiltered
  8. concentrationconcentrated
  9. customThe crude product was purified via column chromatography
  10. washeluting with hexanes/ethyl acetate (3:1)

Sources & evidence

ORD record
ord-221da00f234749559cc3ab26fb5504a5
Source dataset
uspto-grants-2014_04
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08697715B2

Reaction notes

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On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes