4,6-Dichloro-2-(propylthio)pyrimidin-5-amine
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4,6-Dichloro-2-(propylthio)pyrimidin-5-amine
structure -
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CAS No:
145783-15-9
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Formula:
C7H9Cl2N3S
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Chemical Name:
4,6-Dichloro-2-(propylthio)pyrimidin-5-amine
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Synonyms:
5-Pyrimidinamine,4,6-dichloro-2-(propylthio)-;4,6-Dichloro-2-(propylthio)-5-pyrimidinamine;4,6-Dichloro-2-(propylthio)pyrimidin-5-amine;5-Amino-4,6-dichloro-2-(propylthio)pyrimidine;4,6-Dichloro-2-(propylsulfanyl)-5-pyrimidinamine
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CAS No:
4,6-Dichloro-2-(propylthio)pyrimidin-5-amine Basic Attributes
238.13746
238.14
1308068-626-2
QY0S1U6LEG
DTXSID60465838
29335990
Safety Information
24/25
P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, P501
H315
|Warning|H315 (33.33%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, and P501|Aggregated GHS information provided by 3 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4,6-Dichloro-2-(propylthio)pyrimidin-5-amine Use and Manufacturing
tert-Butyl methyl ether (370 g) was placed under nitrogen in a 1 L stainless steel autoclave equipped with a temperature-controlled jacket, an Ekato InterMIG.(R). stirrer, an internal temperature sensor and a dip pipe, and 4, 6-dichloro-5-nitro-2-propylsulfanyl-pyrimidine (94.5 g, 0.35 mol) was added and dissolved at a stirring rate of 200 minIron powder (15.62 g) was added to a solution of compound(16) in methanol (10 vol) and acetic acid (5.0 vol) at RT. The resulting reaction mixture was stirred for 3-5 hrs at 50°C. The reaction was monitored by TLC. The product was extracted by adding water (5.0vol). The resulting mixture was filtered and the filtrate was distilled off under reduced pressure at 40-50°C to form a residue. The obtained residue was extracted with ethyl acetate (500-600ml). The ethyl acetate extract was washed with aqueous sodium bicarbonate and then concentrated under reduced pressure. The thus obtained residue was crystallized. Isolated yield 90-95percent. NMR (400 MHz, CDC1To a mixture of Fe (167 g, 3 mol) in AcOH (1 L) 4, 6-dichloro-5-nitro-2-(propylthio)pyrimidine (CLIN, 100 g, 0.37 mol) was slowly added over 2 h, and reaction mixture was then stirred at room temperature for additional 2 h. To a mixture of Fe (167 g, 3 mol) in AcOH (1 L) 4, 6-dichloro-5-nitro-2-(propylthio)pyrimidine (CLIN, 100 g, 0.37 mol) was slowly added over 2 h, and reaction mixture was then stirred at room temperature for additional 2 h. Salts were then filtered off and the filtrate concentrated. EtOAc was added (400 mL), organic layer was washed with water (3 x 200 mL), dried over MgS0In a sealed tube, 5-amino-2-(propylthio)pyrimidine-4, 6-diol (IIIA-HCI) of Example 3 (200 mg, 0.84 mmol) and POCI3 (2.5 mL) were mixed and the mixture was heated at reflux temperature for 22.5 h. Excess of POCI3 was evaporated at reduced pressure. Water (5 mL) and EtOAc (5 mL) were added, and the layers were separated. The aqueous layer was extracted with EtOAc (5 mL), and the combined organic layers were dried over MgSO
Intermediate in the preparation of Ticagrelor (T437700) and reversible P2Y12 receptor antagonists.
Computed Properties
Molecular Weight:238.14
XLogP3:3.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:3
Exact Mass:236.9894239
Monoisotopic Mass:236.9894239
Topological Polar Surface Area:77.1
Heavy Atom Count:13
Complexity:149
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4,6-Dichloro-2-(propylthio)pyrimidin-5-amine
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