4-Amino-5-cyano-2-methylpyrimidine - ≥95% , CAS No.698-29-3

CAS: 698-29-3 Cat. No.: A137005 Molecular Weight: 134.14 EC Number: 211-814-2

GRADE & PURITY ≥95%

Synonyms

2-METHYL-4-AMINO-5-CYANOPYRIMIDINE | Pynitrile;4-Amino-5-cyano-2-methylpyrimidine | AM-807/25050012 | rel-trans-Silandrin | AKOS004121488 | EC 211-814-2 | SCHEMBL584580 | NSC459 | NSC-459 | 5-CYANO-4-AMINO-2-METHYLPYRIMIDINE | BBL028175 | UNII-EH6ED3UPV9

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-METHYL-4-AMINO-5-CYANOPYRIMIDINE | Pynitrile;4-Amino-5-cyano-2-methylpyrimidine | AM-807/25050012 | rel-trans-Silandrin | AKOS004121488 | EC 211-814-2 | SCHEMBL584580 | NSC459 | NSC-459 | 5-CYANO-4-AMINO-2-METHYLPYRIMIDINE | BBL028175 | UNII-EH6ED3UPV9

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488184381
• Canonical Smiles: CC1=NC=C(C(=N1)N)C#N
• IUPAC Name: 4-amino-2-methylpyrimidine-5-carbonitrile
• InChIKey: YBPNIILOUYAGIF-UHFFFAOYSA-N
• INCHI: 1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)
• Isomeric SMILES: CC1=NC=C(C(=N1)N)C#N
• Molecular Weight: 134.14
• Reaxy-Rn: 126862
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=126862&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: 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: Slightly soluble in water (6.4 g/L at 25°C). Soluble in dimethyl sulfoxide, ethanol and methanol.
• Sensitivity: light sensitive
• Molecular Weight: 134.140 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 134.059 Da
• Monoisotopic Mass: 134.059 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 158.000
• 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