| Canonical Smiles | C1=CC(=C(C=C1Cl)Cl)CC2=C(N=C(N=C2N)N)N |
|---|---|
| IUPAC Name | 5-[(2,4-dichlorophenyl)methyl]pyrimidine-2,4,6-triamine |
| InChIKey | GFBHLXXDAXOPCJ-UHFFFAOYSA-N |
| INCHI | 1S/C11H11Cl2N5/c12-6-2-1-5(8(13)4-6)3-7-9(14)17-11(16)18-10(7)15/h1-2,4H,3H2,(H6,14,15,16,17,18) |
| Isomeric SMILES | C1=CC(=C(C=C1Cl)Cl)CC2=C(N=C(N=C2N)N)N |
| PubChem CID | 3522147 |
| Molecular Weight | 284.15 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Halobenzenes |
| Intermediate Tree Nodes | Chlorobenzenes |
| Direct Parent | Dichlorobenzenes |
| Alternative Parents | Aminopyrimidines and derivatives Imidolactams Aryl chlorides Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1,3-dichlorobenzene - Aminopyrimidine - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Primary amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it. |
| External Descriptors | Not available |
| Molecular Weight | 284.140 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 283.039 Da |
| Monoisotopic Mass | 283.039 Da |
| Topological Polar Surface Area | 104.000 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 268.000 |
| 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 |
![5-[(2,4-Dichlorophenyl)methyl]-2,4,6-pyrimidinetriamine - ≥90% , CAS No.338965-10-9](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)