N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide
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![N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/839b4a9872c449908dac76ce185ecfb8.png "N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide")
N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide
structure -
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CAS No:
147118-36-3
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Formula:
C16H20FN3O3S
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Chemical Name:
N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide
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Synonyms:
Methanesulfonamide,N-[4-(4-fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methyl-;N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide;N-[4-(4-Fluorophenyl)-5-hydroxymethyl-6-isopropylpyrimidin-2-yl]-N-methylmethanesulfonamide;5-(Hydroxymethyl)-4-(4-fluorophenyl)-6-isopropyl-2-[methyl(methylsulfonyl)amino]pyrimidine;N-[4-(4-Fluorophenyl)-6-isopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide
- Categories:
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CAS No:
N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide Basic Attributes
353.41
353.41
604-563-9
DTXSID90431324
2935009090
Characteristics
91.8
0.72
White or off-white powder
1.317±0.06 g/cm3(Predicted)
538.3±60.0 °C(Predicted)
279.3±32.9 °C
1.579
0mmHg at 25°C
Safety Information
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
H302
|Warning|H302 (18.18%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 12 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide Use and Manufacturing
3.5 g of 4-(4-fluorophenyl)-6-isopropyl-2-[(N-methyl-N-methylsulfonyl)amino]pyrimidine-5-methanol (Compound I), 2.6 g of three Phenylphosphine, 30ml acetonitrile was added to a 100ml three-neck bottle.Further, 1.84 g of 48% hydrobromic acid was added, and the mixture was stirred under heating and refluxed. After the reaction is completed, it is concentrated to dryness.Obtained as a white solid, [4-(4-fluorophenyl)-6-isopropyl-2-(N-methyl-N-methylsulfonamido)-5-pyrimidinyl]triphenylphosphonium bromide (Compound II). Yield: 98%; purity: 96.0%.Compound V (20 g) was added to the reaction flask, which was dissolved in acetonitrile (110 mL), and the mixture was maintained at 20 C with stirring, and phosphorus tribromide (22 g) was added dropwise.After the addition was completed, the mixture was stirred at 20 C for a while. The mixture was then added to water and the organic phase was separated by stirring. An aqueous solution of sodium bicarbonate (200 ml)Organic phase with water (200ml). The organic phase was distilled under reduced pressure and the fraction was collected.Diphenylmethoxyphosphine (13.2 g) was added to the fraction, and the reaction was stirred with heating at 60 C. After cooling, the product was collected by filtration and washed with cold toluene (100ml).Drying in vacuo gave Compound II (26.2 g).The yield was 86%.To a 1000 ml three-mouth bottle by adding 4 - (4 - fluorophenyl) -6 - isopropyl -2 - [(N - methyl - N - methanesulfonyl) amino] pyrimidine -5 - carboxylic acid methyl ester (2) (95.4 g, 0 . 25 muM), methanol 477 ml, stir, room temperature in batches under the adding sodium borohydride (23.7 g, 0 . 625 muM), after adding slow heating to reflux stirring reaction, point TLC detection, find the 4 h the disappearance of the raw materials, the reaction is over, lowering the temperature to 0 - 10 C, dropwise 20% dilute hydrochloric acid to adjust the pH=4 - 5 system, filtering, filters the hydraulic pressure to be concentrated to the basic non-fraction flow out, to the residue is added in 500 ml methylene chloride and 300 ml purified water stirring liquid, organic phase then 300 ml purified water wash once, the collection of organic phase, concentrated under reduced pressure to job to the white solid 77.8 g. Yield 88.1%, HPLC detection 97.8%.To a 1000 ml three port into the bottle (5 - (bromomethyl) -4 - (4 - fluorophenyl) -6 - isopropyl -2 - [methyl (methylsulfonyl) amino] pyrimidine (4) (70 g, 0.17 muM), 4 - (4 - fluorophenyl) -6 - isopropyl -2 - [(N - methyl - N - methanesulfonyl) amino] pyrimidine -5 - methanol (3) (63.6 g, 0 . 18 muM), potassium carbonate (47.0 g, 0 . 34 muM) and toluene 560 ml mixing, stirring and heating to reflux the reaction 12 h, TLC detecting completion of the reaction, using 20% dilute hydrochloric acid to adjust the pH=6 - 7 system, filtered, the filter cake into the 420 ml methanol is recrystallized, filtered and dried to obtain the target product (1) 95.4 g, yield 82.4%, HPLC detection 99.2%.
A Rosuvastatin (R700500)
Computed Properties
Molecular Weight:353.4
XLogP3:1.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:5
Exact Mass:353.12094084
Monoisotopic Mass:353.12094084
Topological Polar Surface Area:91.8
Heavy Atom Count:24
Complexity:503
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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N-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide
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