2-Amino-4-methylpyrimidine - ≥98% , CAS No.108-52-1

CAS: 108-52-1 Cat. No.: A115152 Molecular Weight: 109.13 Beilstein Registry Number: 25(5)10,160 EC Number: 203-591-5

GRADE & PURITY ≥98%

Synonyms

4-methyl-2-pyrimidinylamine | SY007728 | EN300-21522 | F9995-0100 | NSC1939 | NSC-1939 | STR00700 | NSC 1939 | UNII-ZEQ6ZS0OOC | Z104500640 | 2-Pyrimidinamine, 4-methyl- | 5-25-10-00160 (Beilstein Handbook Reference) | InChI=1/C5H7N3/c1-4-2-3-7-5(6)8-4/h2

Storage

Room temperature

Shipped In

Normal

Overview

2-Amino-4-methylpyrimidine is a compound involved in a study about carbonylation as a key reaction in anaerobic acetone activation by Desulfococcus biacutus. 2-Amino-4-methylpyrimidine is formed as the product of a reaction between acetoacetaldehyde and guanidine.

Specifications

Synonyms

4-methyl-2-pyrimidinylamine | SY007728 | EN300-21522 | F9995-0100 | NSC1939 | NSC-1939 | STR00700 | NSC 1939 | UNII-ZEQ6ZS0OOC | Z104500640 | 2-Pyrimidinamine, 4-methyl- | 5-25-10-00160 (Beilstein Handbook Reference) | InChI=1/C5H7N3/c1-4-2-3-7-5(6)8-4/h2

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180613
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180613
• Canonical Smiles: CC1=NC(=NC=C1)N
• IUPAC Name: 4-methylpyrimidin-2-amine
• InChIKey: GHCFWKFREBNSPC-UHFFFAOYSA-N
• INCHI: 1S/C5H7N3/c1-4-2-3-7-5(6)8-4/h2-3H,1H3,(H2,6,7,8)
• Isomeric SMILES: CC1=NC(=NC=C1)N
• WGK Germany: 3
• RTECS: UV6485000
• Molecular Weight: 109.13
• Beilstein: 25(5)10,160
• Reaxy-Rn: 108506
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=108506&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: Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - Heteroaromatic compound - Azacycle - 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: DMSO (Slightly), Methanol (Slightly)
• Melt Point(°C): 158-160°C
• Molecular Weight: 109.130 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 109.064 Da
• Monoisotopic Mass: 109.064 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.100
• 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