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4,5,6-Pyrimidinetriamine

4,5,6-Pyrimidinetriamine structure

CAS No:
118-70-7
Formula:
C4H7N5
Chemical Name:
4,5,6-Pyrimidinetriamine
Synonyms:
4,5,6-Pyrimidinetriamine;Pyrimidine,4,5,6-triamino-;4,5,6-Triaminopyrimidine;NSC 145059;42911-05-7
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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4,5,6-Pyrimidinetriamine Basic Attributes

Molecular Weight：

125.13

Exact Mass：

125.13

EC Number：

204-270-2

UNII：

PHL9UQ3Q4H

NSC Number：

145059

DSSTox ID：

DTXSID10151996

HScode：

2933599090

Characteristics

PSA：

104

XLogP3：

-1.2

Density：

1.512±0.06 g/cm3(Predicted)

Melting Point：

257 °C (decomp) @ Solvent: Water

Boiling Point：

406.2±40.0 °C(Predicted)

Flash Point：

228.5ºC

Drug Information

MeSH Entry Terms：

4,5,6-pyrimidinetriamine

4,5,6-Pyrimidinetriamine Use and Manufacturing

Step 4 get the damp4, 6-diamino-5-nitrosopyrimidine was added to the column400 mL of methanol in an autoclave, 4 g of 5percent palladium on charcoal, Stir under hydrogen at room temperature. After completion of the reaction, the filtrate was evaporated to remove the methanol. The resulting 4, 5, 6-triaminopyrimidine was used directly in the next step. The yield is at 95percent.In a 2000 mL autoclave, 1200 mL of water was added to a total of 4, 6-diamino-5-(p-tolylazo)pyrimidine (Formula 5b) and 25 g of Raney nickel. Sealing the reaction vessel, purged with nitrogen and then evacuated and pressurized with hydrogen, heated to 90 ° C, continuous hydrogen for 6 hours. The same pressure after cooling to 60 ° C, drain off the hydrogen, hot filter, the filtrate with 4 hours gradient cooling, cooling to 5 ~ 0 ° C crystallization, filtered, rinsed with cold water and dried to obtain 92 g of gray needle-like solid 4, 5, 6-triaminopyrimidine (Formula 6) in a yield of 82.9percentStep 1b. 6-Amino-7H-purine-8(9H)-thione (Compound 104); A mixture of 4, 5, 6-triaminopyfimidine sulfate (50.0 g, 223.0 mmol), NaOH (19.7 g, 493.0 mmol) and water (500 mL) was heated to 80° C. until all the solids dissolved. The solution was cooled to 05° C. and the pH was adjusted to 7.0 with 1N HCl, whereupon the free base crystallized as white needles (27.6 g, 99percent). A mixture of 4, 5, 6-triaminopyrimidine 103 (10.0 g, 80.0 mmol), thiourea (18.3 g, 240.0 mmol) in 1, 2-dichlorobenzene (60 mL) was stirred for 14 hours at 160° C. Cooled to room temperature and the mixture solidified. Poured out the clear liquid, the solid was triturate and was diluted with brine. The mixture was stirred for 2 hours at room temperature and filtered to obtain crude product. The crude product was washed with brine and ether, dried to give title compound 104 as a light yellow solid (7.35 g, 54.9percent). Compound 5 (10.0 g, 72 mmol) was dissolved in water (110 mL) and treated with sodium dithionite (27.6 g, 158 mmol), which was added in portions at rt. The resulting yellow mixture was then treated with 50percent aq H

Computed Properties

Molecular Weight:125.13
XLogP3:-1.2
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:5
Exact Mass:125.07014524
Monoisotopic Mass:125.07014524
Topological Polar Surface Area:104
Heavy Atom Count:9
Complexity:85
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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118-70-7 pyrimidine-4,5,6-triamine

CAS No.: 118-70-7

Grade: Industrial Grade

Content: 95%

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