4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]b
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![4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]b structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/8109ea165f1d4f8187dcb0b1fe8371c5.png "4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]b")
4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]b
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CAS No:
641569-94-0
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Formula:
C17H14N4O2
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Chemical Name:
4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]b
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Synonyms:
4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid;4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid;UNII-TQ9WCS4PF0;TQ9WCS4PF0;Benzoic acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-;4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoic acid;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic Acid;4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid;4-Methyl-3-((4-(3-pyridyl)pyrimidin-2-yl)amino)benzoic acid;4-methyl-3-[(4-(3-pyridyl)pyrimidin-2-yl)amino]benzoic acid
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CAS No:
4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]b Basic Attributes
306.32
306.111664
TQ9WCS4PF0
DTXSID90439380
2933990090
Safety Information
|Warning|H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 4 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]b Use and Manufacturing
3- [(Aminoiminomethyl)amino] -4-methyl-benzoic acid methylester mononitrate (10 g), 3-(Dimethylamino)-1-(pyridine-3-yl)prop-2-en-1-one (7.3 g), sodium hydroxide (1.7 g) was added to 1-butanol (100 mL) in a round bottom flask under nitrogen atmosphere. The reaction mass was heated to reflux temperature and stirred for 12 his. Then the reaction mass was cooled to 25-35°C and iN sodium hydroxide solution (1.5 g in 37 mLof DM wter) was added to it over a period of 20 mm. The reaction mass was heated to reflux temperature (120-125°C) and then cooled to 25-35°C. iN hydrochloric acid. (3.3 mL in 37 mL of DM water) was added to the reaction mass at 25-35°C and stirred for an hour. The material formed was filtred, washed with DM water’ and then dried under vacuum at 50-55°C to provide the title compound (8.7 g).Compound 7 (0.37 g, 1.2 mmol) was taken in a round bottom flask, dissolved in 5 ml of anhydrous DMF, and the solution was stirred at 0 C, and HOBt (0.21 g, 1.5 mmol) and EDCi (0.38 g) were added to the system. , 2 mmol), DIPEA (0.3 ml, 3 mmol) and a catalytic amount of DMAP. After 1 h of activation, the compound 4-hydroxypiperidine (0.10 g, 1 mmol) was added thereto and allowed to react at room temperature for 12 h. After completion of the reaction, washed with water and extracted 3 times with ethyl acetate, the combined organic phases were washed with saturated brine, dried over anhydrous sodium sulfate, filtered, and concentrated to give crude product pressurization, As a pale yellow solid was purified by column chromatography to give compound D1 (0.15g, 37% yield).Compound 7 (0.37 g, 1.2 mmol) was taken in a round bottom flask, dissolved in 5 ml of anhydrous DMF, and the solution was stirred at 0 C, and HOBt (0.21 g, 1.5 mmol) and EDCi (0.38 g) were added to the system. , 2 mmol), DIPEA (0.3 ml, 3 mmol) and a catalytic amount of DMAP. After 1 h of activation, the compound 4-aminobenzonitrile (0.12 g, 1 mmol) was added thereto and allowed to react at room temperature for 12 h. After completion of the reaction, washed with water and extracted 3 times with ethyl acetate, the combined organic phases were washed with saturated brine, dried over anhydrous sodium sulfate, filtered, and concentrated to give crude product pressurization, Column chromatography to give a pale yellow solid compound C1 (0.15g, 37% yield).Compound 7 (0.37 g, 1.2 mmol) was taken in a round bottom flask, dissolved in 5 ml of anhydrous DMF, and the solution was stirred at 0 C, and HOBt (1-hydroxybenzotriazole, 0.21 g, was added to the system. 1.5 mmol), EDCi (chemical name: 1-ethyl-(3-dimethylaminopropyl)carbodiimide hydrochloride, 0.38 g, 2 mmol) and NMM(The full name of the chemical is N-methylmorpholine, 0.3ml, 3mmol), After 1 h of activation, compound 15 (0.21 g, 1 mmol) was added thereto and allowed to react at room temperature (25 C) for 12 h. After completion of the reaction, and extracted with ethyl acetate 3 times, the combined organic phases were washed with saturated brine, dried over anhydrous sodium sulfate, filtered, and concentrated to give crude product pressure, purified by column chromatography to give dark brown solid Compound B1 (0.39 g, yield 78%).
Computed Properties
Molecular Weight:306.32
XLogP3:2.6
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:4
Exact Mass:306.11167570
Monoisotopic Mass:306.11167570
Topological Polar Surface Area:88
Heavy Atom Count:23
Complexity:406
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]b
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