| Canonical Smiles | C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)N)Br |
|---|---|
| IUPAC Name | 5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-amine |
| InChIKey | LFEPQTGGEXKQEY-UHFFFAOYSA-N |
| INCHI | 1S/C16H13Br2N5O2/c17-11-3-1-10(2-4-11)13-14(19)22-9-23-15(13)24-5-6-25-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,22,23) |
| Isomeric SMILES | C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)N)Br |
| PubChem CID | 67041378 |
| Molecular Weight | 467.11 |
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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 | Phenylpyrimidines |
| Alternative Parents | Halopyrimidines Bromobenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Imidolactams Aryl bromides Heteroaromatic compounds Azacyclic compounds Primary amines Organobromides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 5-phenylpyrimidine - Alkyl aryl ether - Aminopyrimidine - Bromobenzene - Halobenzene - Halopyrimidine - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Heteroaromatic compound - Azacycle - Ether - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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 | 467.100 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 466.942 Da |
| Monoisotopic Mass | 464.944 Da |
| Topological Polar Surface Area | 96.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 393.000 |
| 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 |
