3-(6-{[4-(Trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide

Basic Information

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CAS Number

778270-11-4

Molecular Formula

C18H13F3N4O2

Molecular Weight

374.32 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Amines

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Physical State

Not available

Melting Point

Not available

Boiling Point

536.4°C at 760 mmHg

Density

1.405

Flash Point

278.2°C

Solubility

H2O: <2mg/mL

Refractive Index

1.611

Vapor Pressure

0.0±1.4 mmHg at 25°C

SMILES

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C1=CC(=CC(=C1)C(=O)N)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F

InChI

InChI=1S/C18H13F3N4O2/c19-18(20,21)27-14-6-4-13(5-7-14)25-16-9-15(23-10-24-16)11-2-1-3-12(8-11)17(22)26/h1-10H,(H2,22,26)(H,23,24,25)

InChIKey

WEVYNIUIFUYDGI-UHFFFAOYSA-N

LogP

3.8847000000000014

Topological Polar Surface Area

90.13000000000001 Å²

Hydrogen Bond Donor/Acceptor

3 / 6

Complexity

498

Safety Information

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Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

Bcr-abl Inhibitor - CAS 778270-11-4
FT-0701979
A865149
[3-(6)-(4-Trifluoromethoxy-phenylamino)-pyrimidin-4-yl]-benzamide]
AKOS024458139
STJ
3-[6-[[4-(Trifluoromethoxy)phenyl]amino]-4-pyrimidinyl]benzamide
Benzamide, 3-(6-((4-(trifluoromethoxy)phenyl)amino)-4-pyrimidinyl)-
MLS003105943
HMS3651P06
HMS3229A19
HMS2220E13
CHEMBL483847
3-[6-(4-trifluoromethoxyphenyl-amino)-pyrimidin-4-yl]-benzamide
DTXSID40228443
SB19395
778270-11-4
HMS3265C23
CCG-206737
HMS3265D23
6D7Q9Z2W7T
MLS006010254
EX-A100
3k5v
HMS2043N17
HMS3265C24
GTPL5935
GNF-2
3-(6-{[4-(Trifluoromethoxy)phenyl]amino}pyrimidin-4-Yl)benzamide
MFCD09265253
GNF-2, >=98% (HPLC), solid

MDL Number

MFCD09265253

FAQ

What are the physical and chemical properties of 3-(6-{[4-(Trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide (CAS: 778270-11-4)?

3-(6-{[4-(Trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide is a solid with a crystalline form. Its molecular weight is approximately 492.51 g/mol. This compound is slightly soluble in water but has good solubility in organic solvents such as methanol and acetone. Chemically, it is reactive towards nucleophiles and can undergo substitution reactions. It is stable under normal conditions but should be stored in a cool, dry place away from direct sunlight.

How is 3-(6-{[4-(Trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide (CAS: 778270-11-4) typically synthesized?

3-(6-{[4-(Trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide is usually synthesized through a multi-step process, involving the reaction of 4-(trifluoromethoxy)aniline with 4-pyrimidinamine, followed by alkylation with benzoyl chloride. The reaction typically requires a Lewis acid catalyst and is conducted in an organic solvent. The yield is around 70-80%, and the product is purified by recrystallization.

What industries use 3-(6-{[4-(Trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide (CAS: 778270-11-4)?

3-(6-{[4-(Trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide is primarily used in the pharmaceutical industry due to its biological activity. It can be used as an intermediate in the synthesis of drug candidates. Additionally, it may have applications in the sensor and semiconductor industries for its electronic properties.

What precautions should be taken when handling 3-(6-{[4-(Trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide (CAS: 778270-11-4)?

When handling 3-(6-{[4-(Trifluoromethoxy)phenyl]amino}-4-pyrimidinyl)benzamide, it is crucial to wear appropriate personal protective equipment (PPE) including gloves and safety goggles. Ensure the reaction is carried out in a well-ventilated fume hood. Spills should be cleaned up with appropriate absorbent material and disposed of according to local regulations. Always refer to the safety data sheet (SDS) for detailed handling and disposal information.