6-Methyl-5-propyl-4(1H)-pyrimidinone - ≥97% , CAS No.103980-68-3

CAS: 103980-68-3 Cat. No.: M158440 Molecular Weight: 152.2 Beilstein Registry Number: 24(3/4)219 EC Number: 625-686-4

GRADE & PURITY ≥97%

Synonyms

5-propyl-6-methyl-pyrimidin-4-one | 5-propyl-6-methyl-pyrimidin4-one | 4-24-00-00219 (Beilstein Handbook Reference) | A800869 | DTXSID00146199 | SCHEMBL4762363 | 6-methyl-5-propyl-1H-pyrimidin-4-one | M1635 | 6-Methyl-5-propyl-4(3H)-pyrimidinone | 6-Methy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-propyl-6-methyl-pyrimidin-4-one | 5-propyl-6-methyl-pyrimidin4-one | 4-24-00-00219 (Beilstein Handbook Reference) | A800869 | DTXSID00146199 | SCHEMBL4762363 | 6-methyl-5-propyl-1H-pyrimidin-4-one | M1635 | 6-Methyl-5-propyl-4(3H)-pyrimidinone | 6-Methy

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504773364
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773364
• Canonical Smiles: CCCC1=C(N=CNC1=O)C
• IUPAC Name: 4-methyl-5-propyl-1H-pyrimidin-6-one
• InChIKey: UAJIFHDSCLQUON-UHFFFAOYSA-N
• INCHI: 1S/C8H12N2O/c1-3-4-7-6(2)9-5-10-8(7)11/h5H,3-4H2,1-2H3,(H,9,10,11)
• Isomeric SMILES: CCCC1=C(N=CNC1=O)C
• WGK Germany: 3
• RTECS: UW6980000
• Molecular Weight: 152.2
• Beilstein: 24(3/4)219
• Reaxy-Rn: 127697
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=127697&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: Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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

Chemical and Physical Properties

• Solubility: Solubility in Methanol(very faint turbidity)
• Melt Point(°C): 116 °C
• Molecular Weight: 152.190 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 152.095 Da
• Monoisotopic Mass: 152.095 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 228.000
• 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