for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CC1=C(C(=O)N2CN(CNC2=N1)CC3=CC=C(C=C3)OC)CC4=CC=C(C=C4)Cl |
|---|---|
| IUPAC Name | 7-[(4-chlorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-8-methyl-2,4-dihydro-1H-pyrimido[1,2-a][1,3,5]triazin-6-one |
| InChIKey | QBBLJGBPDNTBSD-UHFFFAOYSA-N |
| INCHI | 1S/C22H23ClN4O2/c1-15-20(11-16-3-7-18(23)8-4-16)21(28)27-14-26(13-24-22(27)25-15)12-17-5-9-19(29-2)10-6-17/h3-10H,11-14H2,1-2H3,(H,24,25) |
| Isomeric SMILES | CC1=C(C(=O)N2CN(CNC2=N1)CC3=CC=C(C=C3)OC)CC4=CC=C(C=C4)Cl |
| Alternate CAS | 1374509-74-6 |
| PubChem CID | 135630046 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Benzylamines Alkyl aryl ethers Aminotriazines Chlorobenzenes 1,3,5-triazines Hydropyrimidines Aryl chlorides Vinylogous amides Tertiary amines Amino acids and derivatives Guanidines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Enamines Carboximidamides Hydrocarbon derivatives Organochlorides Organic oxides Carbonyl compounds Imines |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenoxy compound - Anisole - Methoxybenzene - Benzylamine - Alkyl aryl ether - Aminotriazine - Chlorobenzene - Halobenzene - 1,2,3,4-tetrahydropyrimidine - Aryl chloride - 1,3,5-triazine - Aryl halide - Hydropyrimidine - Monocyclic benzene moiety - Triazine - Vinylogous amide - Tertiary amine - Amino acid or derivatives - Guanidine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboximidamide - Enamine - Ether - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
| External Descriptors | Not available |
| Molecular Weight | 410.900 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 410.151 Da |
| Monoisotopic Mass | 410.151 Da |
| Topological Polar Surface Area | 57.200 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 664.000 |
| 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 |
![7-(4-chlorobenzyl)-3-(4-methoxybenzyl)-8-methyl-1,2,3,4-tetrahydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one , CAS No.1374509-74-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)