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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 | CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)N(C(=O)N2)CC3=CC=C(C=C3)OC |
|---|---|
| IUPAC Name | tert-butyl 3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate |
| InChIKey | DCNVRVSORUOJMF-UHFFFAOYSA-N |
| INCHI | 1S/C20H25N3O5/c1-20(2,3)28-19(26)22-10-9-16-15(12-22)17(24)23(18(25)21-16)11-13-5-7-14(27-4)8-6-13/h5-8H,9-12H2,1-4H3,(H,21,25) |
| Molecular Weight | 387.400 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyridopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyridopyrimidines |
| Alternative Parents | Anisoles Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Pyrimidones Pyridines and derivatives Heteroaromatic compounds Carbamate esters Vinylogous amides Tertiary amines Ureas Lactams Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyridopyrimidine - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Monocyclic benzene moiety - Pyridine - Benzenoid - Pyrimidine - Heteroaromatic compound - Vinylogous amide - Carbamic acid ester - Lactam - Urea - Tertiary amine - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Amine - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. 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 | 387.400 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 387.179 Da |
| Monoisotopic Mass | 387.179 Da |
| Topological Polar Surface Area | 88.200 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 674.000 |
| 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 |
![3-(4-Methoxy-benzyl)-2,4-dioxo-1,3,4,5,7,8-hexahydro-2H-pyrido[4,3-d]pyrimidine-6-carboxylic acid tert-Butyl ester , CAS No.947404-33-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)