1-(2-methoxyethyl)-7-phenyl-1H-pyrimido[4,5-d][1,3]oxazine-2,4-dione - ≥95% , CAS No.76361-14-3

CAS: 76361-14-3 Cat. No.: M1031163 Molecular Weight: 299.29 PubChem CID: 20562058

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COCCN1C2=NC(=NC=C2C(=O)OC1=O)C3=CC=CC=C3
• IUPAC Name: 1-(2-methoxyethyl)-7-phenylpyrimido[4,5-d][1,3]oxazine-2,4-dione
• InChIKey: PVENCEDSKVTUAC-UHFFFAOYSA-N
• INCHI: 1S/C15H13N3O4/c1-21-8-7-18-13-11(14(19)22-15(18)20)9-16-12(17-13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
• Isomeric SMILES: COCCN1C2=NC(=NC=C2C(=O)OC1=O)C3=CC=CC=C3
• PubChem CID: 20562058
• Molecular Weight: 299.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidines and pyrimidine derivatives
• Alternative Parents: Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactones Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Monocyclic benzene moiety - Pyrimidine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Lactone - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four carbon atoms.
• 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

Chemical and Physical Properties

• Molecular Weight: 299.280 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 299.091 Da
• Monoisotopic Mass: 299.091 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 425.000
• 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