Ethyl 4-hydroxy-2-morpholinopyrimidine-5-carboxylate - ≥96% , CAS No.25693-41-8

CAS: 25693-41-8 Cat. No.: E183202 Formula: C₁₁H₁₅N₃O₄ Molecular Weight: 253.3

GRADE & PURITY ≥96%

Synonyms

ethyl 4-hydroxy-2-(morpholin-4-yl)pyrimidine-5-carboxylate|ethyl 2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carboxylate|4-Hydroxy-2-morpholino-pyrimidin-5-carbonsaeure-ethylester|ethyl 2-morpholino-6-oxo-1,6-dihydropyrimidine-5-carboxylate|ETHYL4-HYDROXY-2-MORPHOLINOPYRIMIDINE-5-CARBOXYLATE|ethyl 2-(morpholin-4-yl)-4-oxo-1,4-dihydropyrimidine-5-carboxylate|ETHYL 2-MORPHOLINO-4-OXO-1,4-DIHYDRO-5-PYRIMIDINECARBOXYLATE|Ethyl 4-hydroxy-2-morpholinopyrimidine-5-carboxylate|4-hydroxy-2-morpholin-4-yl-pyrimidine-5-carboxylic acid ethyl ester

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl 4-hydroxy-2-(morpholin-4-yl)pyrimidine-5-carboxylate | ethyl 2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carboxylate | 4-Hydroxy-2-morpholino-pyrimidin-5-carbonsaeure-ethylester | ethyl 2-morpholino-6-oxo-1,6-dihydropyrimidine-5-carboxylate | ETHYL4-HYDROXY-2-MORPHOLINOPYRIMIDINE-5-CARBOXYLATE | ethyl 2-(morpholin-4-yl)-4-oxo-1,4-dihydro Show more

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

Canonical Smiles

CCOC(=O)C1=CN=C(NC1=O)N2CCOCC2

IUPAC Name

ethyl 2-morpholin-4-yl-6-oxo-1H-pyrimidine-5-carboxylate

InChIKey

JUWSURXCRLIMJE-UHFFFAOYSA-N

INCHI

1S/C11H15N3O4/c1-2-18-10(16)8-7-12-11(13-9(8)15)14-3-5-17-6-4-14/h7H,2-6H2,1H3,(H,12,13,15)

Isomeric SMILES

CCOC(=O)C1=CN=C(NC1=O)N2CCOCC2

Molecular Weight

253.3

Reaxy-Rn

19544110

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19544110&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Pyrimidinecarboxylic acids and derivatives
          • Level6 Pyrimidinecarboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Pyrimidinecarboxylic acids and derivatives
• Direct Parent: Pyrimidinecarboxylic acids
• Alternative Parents: Hydropyrimidine carboxylic acids and derivatives Dialkylarylamines Pyrimidones Aminopyrimidines and derivatives Morpholines Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Lactams Dialkyl ethers Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - Pyrimidine-5-carboxylic acid - Dialkylarylamine - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Morpholine - Oxazinane - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Lactam - Oxacycle - Azacycle - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 253.250 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 253.106 Da
• Monoisotopic Mass: 253.106 Da
• Topological Polar Surface Area: 80.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 411.000
• 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