| Canonical Smiles | COC1=CC(=NC(=N1)C2=CC=C(C=C2)N)OC |
|---|---|
| IUPAC Name | 4-(4,6-dimethoxypyrimidin-2-yl)aniline |
| InChIKey | QMGUXTLACGZGBE-UHFFFAOYSA-N |
| INCHI | 1S/C12H13N3O2/c1-16-10-7-11(17-2)15-12(14-10)8-3-5-9(13)6-4-8/h3-7H,13H2,1-2H3 |
| Isomeric SMILES | COC1=CC(=NC(=N1)C2=CC=C(C=C2)N)OC |
| Molecular Weight | 231.3 |
| Reaxy-Rn | 23948144 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23948144&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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Aniline and substituted anilines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aniline and substituted anilines |
| Alternative Parents | Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aniline or substituted anilines - Alkyl aryl ether - Pyrimidine - Heteroaromatic compound - Ether - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. |
| External Descriptors | Not available |
| Molecular Weight | 231.250 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 231.101 Da |
| Monoisotopic Mass | 231.101 Da |
| Topological Polar Surface Area | 70.300 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 220.000 |
| 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 |
