for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Syk Inhibitor II, a cell-permeable pyrimidine-carboxamide compound that acts as a potent, selective, and ATP-competitive inhibitor of Syk (IC50 = 41 nM), while affecting PKCe, PKCbII, ZAP-70, Btk, and Itk only at much higher concentrations (IC50 = 5.1, 11, 11.2, 15.5, and 22.6μM, respectively). Inhibits FceRI-mediated 5-HT release in RBL-2H3 cells in vitro (IC50 = 460 nM) and passive cutaneous anaphylaxis (PCA) reaction in mice in vivo (ID50 = 13.2 mg/kg, s.c.).
| Canonical Smiles | C1=CC(=CC(=C1)NC2=NC(=NC=C2C(=O)N)NCCN)C(F)(F)F.O.O.Cl.Cl |
|---|---|
| IUPAC Name | 2-(2-aminoethylamino)-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide;dihydrate;dihydrochloride |
| InChIKey | LCACSMNPIITJGG-UHFFFAOYSA-N |
| INCHI | 1S/C14H15F3N6O.2ClH.2H2O/c15-14(16,17)8-2-1-3-9(6-8)22-12-10(11(19)24)7-21-13(23-12)20-5-4-18;;;;/h1-3,6-7H,4-5,18H2,(H2,19,24)(H2,20,21,22,23);2*1H;2*1H2 |
| Isomeric SMILES | C1=CC(=CC(=C1)NC2=NC(=NC=C2C(=O)N)NCCN)C(F)(F)F.O.O.Cl.Cl |
| PubChem CID | 16760670 |
| Molecular Weight | 449.26 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Trifluoromethylbenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Trifluoromethylbenzenes |
| Alternative Parents | Pyrimidinecarboxamides Aniline and substituted anilines Secondary alkylarylamines Aminopyrimidines and derivatives Imidolactams Vinylogous amides Heteroaromatic compounds Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Trifluoromethylbenzene - Pyrimidinecarboxamide - Pyrimidine-5-carboxylic acid or derivatives - Aniline or substituted anilines - Aminopyrimidine - Secondary aliphatic/aromatic amine - Pyrimidine - Imidolactam - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Primary carboxylic acid amide - Secondary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Amine - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic oxygen compound - Alkyl halide - Organic oxide - Organopnictogen compound - Alkyl fluoride - Hydrochloride - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
| External Descriptors | Not available |
| Solubility | Soluble in water (25 mg/ml), and DMSO (100 mg/ml). |
|---|---|
| Refractive Index | n20D~1.63 (Predicted) |
| Molecular Weight | 449.300 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 6 |
| Exact Mass | 448.1 Da |
| Monoisotopic Mass | 448.1 Da |
| Topological Polar Surface Area | 121.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 422.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 5 |
