| Canonical Smiles | CC(C)NC1=NC(=CC(=O)N1)C(F)(F)F |
|---|---|
| IUPAC Name | 2-(propan-2-ylamino)-4-(trifluoromethyl)-1H-pyrimidin-6-one |
| InChIKey | AVJAKWJFALXZDS-UHFFFAOYSA-N |
| INCHI | 1S/C8H10F3N3O/c1-4(2)12-7-13-5(8(9,10)11)3-6(15)14-7/h3-4H,1-2H3,(H2,12,13,14,15) |
| Isomeric SMILES | CC(C)NC1=NC(=CC(=O)N1)C(F)(F)F |
| PubChem CID | 135410011 |
| Molecular Weight | 221.2 |
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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 | Pyrimidones |
| Alternative Parents | Secondary alkylarylamines Aminopyrimidines and derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aminopyrimidine - Pyrimidone - Secondary aliphatic/aromatic amine - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Secondary amine - Azacycle - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Amine - Alkyl halide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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 | 221.180 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 221.078 Da |
| Monoisotopic Mass | 221.078 Da |
| Topological Polar Surface Area | 53.500 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 331.000 |
| 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 |
