| Canonical Smiles | COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)O |
|---|---|
| IUPAC Name | 4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-ol |
| InChIKey | JLVTVCRXFMLUIF-UHFFFAOYSA-N |
| INCHI | 1S/C15H11ClFN3O2/c1-22-14-6-12-9(5-13(14)21)15(19-7-18-12)20-8-2-3-11(17)10(16)4-8/h2-7,21H,1H3,(H,18,19,20) |
| Isomeric SMILES | COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)O |
| Molecular Weight | 319.72 |
| Reaxy-Rn | 8928756 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8928756&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Quinazolines |
| Direct Parent | Quinazolinamines |
| Alternative Parents | Aniline and substituted anilines Anisoles 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Imidolactams Heteroaromatic compounds Secondary amines Azacyclic compounds Organofluorides Hydrocarbon derivatives Organochlorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinazolinamine - Anisole - Aniline or substituted anilines - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Aminopyrimidine - Chlorobenzene - Fluorobenzene - Halobenzene - Phenol - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Azacycle - Ether - Secondary amine - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Organochloride - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. |
| External Descriptors | Not available |
| Sensitivity | Heat Sensitive |
|---|---|
| Melt Point(°C) | >232˚C (dec.) |
| Molecular Weight | 319.720 g/mol |
| XLogP3 | 3.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 319.052 Da |
| Monoisotopic Mass | 319.052 Da |
| Topological Polar Surface Area | 67.300 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 379.000 |
| 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 |
