≥98% 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.
MMP-13 Inhibitor is a potent inhibitor of MMP-13 activity with expected selectivity over MMP-1, -2, -3, -7, -8, -9, -10, -12, -14 and -16. MMP-13 Inhibitor demonstrates binding to the MMP-13 catalytic domain and acts as a non-zinc-chelating inihibitor.
| Canonical Smiles | CC1=C(C=CC(=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC(=C(C=C3)F)C)F |
|---|---|
| IUPAC Name | 4-N,6-N-bis[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide |
| InChIKey | PYFRREJCFXFNRR-UHFFFAOYSA-N |
| INCHI | 1S/C22H20F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-9,12H,10-11H2,1-2H3,(H,25,29)(H,26,30) |
| Isomeric SMILES | CC1=C(C=CC(=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CC(=C(C=C3)F)C)F |
| Molecular Weight | 410.42 |
| Reaxy-Rn | 11842651 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11842651&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrimidinecarboxylic acids and derivatives |
| Alternative Parents | 2-heteroaryl carboxamides Toluenes Fluorobenzenes Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidine-6-carboxylic acid or derivatives - 2-heteroaryl carboxamide - Fluorobenzene - Halobenzene - Toluene - Monocyclic benzene moiety - Aryl fluoride - Benzenoid - Aryl halide - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids and derivatives. These are compounds containing a pyrimidine ring which bears a carboxylic acid group (or a derivative thereof). |
| External Descriptors | organofluorine compound - pyrimidinecarboxamide |
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| Solubility | Soluble in DMSO (10 mg/mL). |
|---|---|
| Molecular Weight | 410.400 g/mol |
| XLogP3 | 3.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 410.155 Da |
| Monoisotopic Mass | 410.155 Da |
| Topological Polar Surface Area | 84.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 545.000 |
| 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 | 1 |
