1-Methyltetrahydro-2(1H)-pyrimidinone - ≥95% , CAS No.10166-54-8

CAS: 10166-54-8 Cat. No.: M493197 Molecular Weight: 114.15

GRADE & PURITY ≥95%

Synonyms

1-METHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE|10166-54-8|1-methyl-1,3-diazinan-2-one|1-methyltetrahydro-2(1H)-pyrimidinone|MFCD00196814|2(1H)-Pyrimidinone, tetrahydro-1-methyl-|CHEMBL12319|SCHEMBL791147|SCHEMBL8290179|1-methyltetrahydropyrimidin-2-one|DTXSID70511

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-METHYLTETRAHYDROPYRIMIDIN-2(1H)-ONE | 10166-54-8 | 1-methyl-1, 3-diazinan-2-one | 1-methyltetrahydro-2(1H)-pyrimidinone | MFCD00196814 | 2(1H)-Pyrimidinone, tetrahydro-1-methyl- | CHEMBL12319 | SCHEMBL791147 | SCHEMBL8290179 | 1-methyltetrahydropyrimidin-2-one | DTXSID70511

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488198274
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198274
• Canonical Smiles: CN1CCCNC1=O
• IUPAC Name: 1-methyl-1,3-diazinan-2-one
• InChIKey: COYPZADTXISTSJ-UHFFFAOYSA-N
• INCHI: 1S/C5H10N2O/c1-7-4-2-3-6-5(7)8/h2-4H2,1H3,(H,6,8)
• Isomeric SMILES: CN1CCCNC1=O
• Molecular Weight: 114.15
• Reaxy-Rn: 606166
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606166&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: Diazinanes Ureas Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrimidone - 1,3-diazinane - Urea - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic 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

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Melt Point(°C): 83-85°C
• Molecular Weight: 114.150 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 114.079 Da
• Monoisotopic Mass: 114.079 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• 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