4,5-Diamino-6-hydroxypyrimidine - ≥96%(HPLC) , CAS No.1672-50-0

CAS: 1672-50-0 Cat. No.: D155141 Molecular Weight: 126.12 EC Number: 808-012-5

GRADE & PURITY ≥96%(HPLC)

Synonyms

BBL007623 | SW219474-1 | Z1198147238 | F53303 | 5,6-diamino-1H-pyrimidin-4-one | 5,6-diaminopyrimidin-4-ol | 5,6-Diamino-4(3H)-pyrimidinone | NCGC00184194-03 | 4-Pyrimidinol,6-diamino- | 5,6-DIAMINO-4(1H)-PYRIMIDINONE | NCGC00184194-01 | 5,6-diaminopyrimi

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

BBL007623 | SW219474-1 | Z1198147238 | F53303 | 5, 6-diamino-1H-pyrimidin-4-one | 5, 6-diaminopyrimidin-4-ol | 5, 6-Diamino-4(3H)-pyrimidinone | NCGC00184194-03 | 4-Pyrimidinol, 6-diamino- | 5, 6-DIAMINO-4(1H)-PYRIMIDINONE | NCGC00184194-01 | 5, 6-diaminopyrimi

Specifications & Purity

≥96%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%(HPLC)

Names and Identifiers

• Pubchem Sid: 488202893
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202893
• Canonical Smiles: C1=NC(=C(C(=O)N1)N)N
• IUPAC Name: 4,5-diamino-1H-pyrimidin-6-one
• InChIKey: PWRHKLKFADDKHS-UHFFFAOYSA-N
• INCHI: 1S/C4H6N4O/c5-2-3(6)7-1-8-4(2)9/h1H,5H2,(H3,6,7,8,9)
• Isomeric SMILES: C1=NC(=C(C(=O)N1)N)N
• Alternate CAS: 102783-18-6
• Molecular Weight: 126.12
• Reaxy-Rn: 3969
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3969&ln=

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: Aminopyrimidines and derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Pyrimidone - Hydropyrimidine - Vinylogous amide - Heteroaromatic compound - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive
• Melt Point(°C): 244 °C
• Molecular Weight: 126.120 g/mol
• XLogP3: -1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 126.054 Da
• Monoisotopic Mass: 126.054 Da
• Topological Polar Surface Area: 93.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 205.000
• 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