5-(2,4-Difluorophenyl)-2-hydroxypyrimidine - ≥98% , CAS No.1111107-95-9

CAS: 1111107-95-9 Cat. No.: D179419 Molecular Weight: 208.2 PubChem CID: 53222276

GRADE & PURITY ≥98%

Synonyms

5-(2,4-Difluorophenyl)pyrimidin-2-ol|1111107-95-9|5-(2,4-DIFLUOROPHENYL)-2-HYDROXYPYRIMIDINE|5-(2,4-difluorophenyl)-1H-pyrimidin-2-one|DTXSID60686804|MFCD11876802|SB59250|5-(2,4-Difluorophenyl)-2-pyrimidinol|BS-26333|5-(2,4-Difluorophenyl)pyrimidin-2(1H)-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-(2, 4-Difluorophenyl)pyrimidin-2-ol | 1111107-95-9 | 5-(2, 4-DIFLUOROPHENYL)-2-HYDROXYPYRIMIDINE | 5-(2, 4-difluorophenyl)-1H-pyrimidin-2-one | DTXSID60686804 | MFCD11876802 | SB59250 | 5-(2, 4-Difluorophenyl)-2-pyrimidinol | BS-26333 | 5-(2, 4-Difluorophenyl)pyrimidin-2(1H)-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1F)F)C2=CNC(=O)N=C2
• IUPAC Name: 5-(2,4-difluorophenyl)-1H-pyrimidin-2-one
• InChIKey: LBILLOXOJXFZKM-UHFFFAOYSA-N
• INCHI: 1S/C10H6F2N2O/c11-7-1-2-8(9(12)3-7)6-4-13-10(15)14-5-6/h1-5H,(H,13,14,15)
• Isomeric SMILES: C1=CC(=C(C=C1F)F)C2=CNC(=O)N=C2
• PubChem CID: 53222276
• Molecular Weight: 208.2

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: Phenylpyrimidines
• Alternative Parents: Pyrimidones Fluorobenzenes Hydropyrimidines Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylpyrimidine - Fluorobenzene - Halobenzene - Pyrimidone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydropyrimidine - Benzenoid - Heteroaromatic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. 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

• Molecular Weight: 208.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 208.045 Da
• Monoisotopic Mass: 208.045 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 327.000
• 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