2-Amino-4,6-(1H,5H)-pyrimidinedione - ≥95% , CAS No.4425-67-6

CAS: 4425-67-6 Cat. No.: A665222 Molecular Weight: 127.10 PubChem CID: 78146

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=O)NC(=NC1=O)N
• IUPAC Name: 2-amino-1H-pyrimidine-4,6-dione
• InChIKey: BTYNVOQLMBUUMS-UHFFFAOYSA-N
• INCHI: 1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H2,(H3,5,6,7,8,9)
• Isomeric SMILES: C1C(=O)NC(=NC1=O)N
• PubChem CID: 78146
• Molecular Weight: 127.10

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: Pyrimidones
• Alternative Parents: Hydropyrimidines 1,3-dicarbonyl compounds N-acylimines Guanidines Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - 1,4,5,6-tetrahydropyrimidine - 1,3-dicarbonyl compound - Guanidine - N-acylimine - Carboxylic acid derivative - Carboximidamide - Azacycle - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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

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: 127.100 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 127.038 Da
• Monoisotopic Mass: 127.038 Da
• Topological Polar Surface Area: 84.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 196.000
• 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