4-Amino-5-pyrimidinecarbonitrile - ≥97% , CAS No.16357-69-0

CAS: 16357-69-0 Cat. No.: W131915 Molecular Weight: 120.11 EC Number: 627-483-6 PubChem CID: 737208

GRADE & PURITY ≥97%

Synonyms

AKOS000573412 | JAIYUIOGVNRXEW-UHFFFAOYSA-N | 4-Amino-5-cyanopyrimidine | DTXSID60353201 | 4-Amino-5-pyrimidinecarbonitrile | 5-PYRIMIDINECARBONITRILE, 4-AMINO- | InChI=1/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9 | J-010064 | 4-azanylpyrimidine-5-carbon

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

4-Amino-5-pyrimidinecarbonitrile (APC) is a pyrimidine derivative that has been synthesized via three-component reaction between benzaldehyde, benzamidine hydrochloride and malononitrile. The infrared, 1H NMR, 13C NMR and mass spectra of APC have been recorded.
4-Amino-5-pyrimidinecarbonitrile may be used as a monodentate ligand to prepare metal complexes of Co(II), Ni(II), Cu(II) and Pd(II) ions. It may be used as a reactant to prepare 1H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Specifications

Synonyms

AKOS000573412 | JAIYUIOGVNRXEW-UHFFFAOYSA-N | 4-Amino-5-cyanopyrimidine | DTXSID60353201 | 4-Amino-5-pyrimidinecarbonitrile | 5-PYRIMIDINECARBONITRILE, 4-AMINO- | InChI=1/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H, (H2, 7, 8, 9 | J-010064 | 4-azanylpyrimidine-5-carbon

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488191391
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191391
• Canonical Smiles: C1=C(C(=NC=N1)N)C#N
• IUPAC Name: 4-aminopyrimidine-5-carbonitrile
• InChIKey: JAIYUIOGVNRXEW-UHFFFAOYSA-N
• INCHI: 1S/C5H4N4/c6-1-4-2-8-3-9-5(4)7/h2-3H,(H2,7,8,9)
• Isomeric SMILES: C1=C(C(=NC=N1)N)C#N
• WGK Germany: 3
• PubChem CID: 737208
• Molecular Weight: 120.11

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: Aminopyrimidines and derivatives
• Alternative Parents: Imidolactams Heteroaromatic compounds Nitriles Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Imidolactam - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. 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

• Solubility: Solubility ：DCM, DMSO, DMF, Methanol
• Sensitivity: Air Sensitive
• Melt Point(°C): 251-255°C
• Molecular Weight: 120.110 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 120.044 Da
• Monoisotopic Mass: 120.044 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 135.000
• 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