| Canonical Smiles | C1CCC(CC1)NC2=NC(=NC=C2Br)Cl |
|---|---|
| IUPAC Name | 5-bromo-2-chloro-N-cyclohexylpyrimidin-4-amine |
| InChIKey | JYOUEBCJBKOBRG-UHFFFAOYSA-N |
| INCHI | 1S/C10H13BrClN3/c11-8-6-13-10(12)15-9(8)14-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,13,14,15) |
| Isomeric SMILES | C1CCC(CC1)NC2=NC(=NC=C2Br)Cl |
| PubChem CID | 72724871 |
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 | Aminopyrimidines and derivatives |
| Alternative Parents | 2-halopyrimidines Imidolactams Aryl chlorides Aryl bromides Heteroaromatic compounds Azacyclic compounds Organochlorides Organobromides Hydrocarbon derivatives Amines |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl bromide - Aryl chloride - Imidolactam - Aryl halide - Heteroaromatic compound - Azacycle - Organohalogen compound - Organochloride - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organobromide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 290.590 g/mol |
|---|---|
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 288.998 Da |
| Monoisotopic Mass | 288.998 Da |
| Topological Polar Surface Area | 37.800 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 199.000 |
| 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 |
