≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F)NC(=O)OCC3=CC=CC=C3 |
|---|---|
| IUPAC Name | benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate |
| InChIKey | IFTMQWUCVXAFEB-UHFFFAOYSA-N |
| INCHI | 1S/C23H23FN4O5/c1-23(2,28-22(32)33-13-15-6-4-3-5-7-15)21-26-17(18(29)20(31)27-21)19(30)25-12-14-8-10-16(24)11-9-14/h3-11,29H,12-13H2,1-2H3,(H,25,30)(H,28,32)(H,26,27,31) |
| Isomeric SMILES | CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F)NC(=O)OCC3=CC=CC=C3 |
| PubChem CID | 135446266 |
| Molecular Weight | 454.5 |
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 | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid amides |
| Alternative Parents | Benzyloxycarbonyls Pyrimidinecarboxylic acids and derivatives Pyrimidones Hydroxypyrimidines Fluorobenzenes N-acyl amines Hydropyrimidines Vinylogous acids Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Lactams Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Fluoroalkenes Carboxylic acid amides Carboximidamides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid amide - Benzyloxycarbonyl - Pyrimidine-6-carboxylic acid or derivatives - Hydroxypyrimidine - Pyrimidone - Halobenzene - Fluorobenzene - Benzenoid - Pyrimidine - N-acyl-amine - 1,6-dihydropyrimidine - Hydropyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous acid - Carbamic acid ester - Carbonic acid derivative - Lactam - Carboxamide group - Azacycle - Fluoroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Vinyl halide - Vinyl fluoride - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Molecular Weight | 454.500 g/mol |
|---|---|
| XLogP3 | 2.600 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 8 |
| Exact Mass | 454.165 Da |
| Monoisotopic Mass | 454.165 Da |
| Topological Polar Surface Area | 129.000 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 812.000 |
| 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 |
