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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(N2C(=O)CCSC2=N1)C3=CC=C(C=C3)C(C)(C)C)C(=O)OC |
|---|---|
| IUPAC Name | methyl 6-(4-tert-butylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate |
| InChIKey | DQBBGYBLHJCLLG-UHFFFAOYSA-N |
| INCHI | 1S/C20H24N2O3S/c1-12-16(18(24)25-5)17(22-15(23)10-11-26-19(22)21-12)13-6-8-14(9-7-13)20(2,3)4/h6-9,17H,10-11H2,1-5H3 |
| Molecular Weight | 372.500 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylpropanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanes |
| Alternative Parents | Thiazinanes Hydropyrimidines Methyl esters Enoate esters Isothioureas Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpropane - Hydropyrimidine - 1,6-dihydropyrimidine - 1,3-thiazinane - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Isothiourea - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Carboximidamide - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
| External Descriptors | Not available |
| Molecular Weight | 372.500 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 372.151 Da |
| Monoisotopic Mass | 372.151 Da |
| Topological Polar Surface Area | 84.300 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 654.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![methyl 6-(4-tert-butylphenyl)-8-methyl-4-oxo-3,4-dihydro-2H,6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate , CAS No.2891622](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)