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2-(4-Pyridinyl)-6-(trifluoromethyl)-4-pyrimidinol , CAS No.204394-60-5
Discover 2-(4-Pyridinyl)-6-(trifluoromethyl)-4-pyrimidinol by Aladdin Scientific in for only $715.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
2-(4-Pyridinyl)-6-(trifluoromethyl)-4-pyrimidinol | 204394-60-5 | 2-(Pyridin-4-yl)-6-(trifluoromethyl)pyrimidin-4(3H)-one | 2-pyridin-4-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one | 2-(pyridin-4-yl)-6-(trifluoromethyl)pyrimidin-4-ol | XMNMTBUCSOFHDQ-UHFFFAOYSA-N | DTXS
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Diazines
Subclass
Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Pyridinylpyrimidines
Alternative Parents
Pyrimidones Pyridines and derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Pyridinylpyrimidine - Pyrimidone - Hydropyrimidine - Pyridine - Vinylogous amide - Heteroaromatic compound - Azacycle - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
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.
Names and Identifiers
IUPAC Name
2-pyridin-4-yl-4-(trifluoromethyl)-1H-pyrimidin-6-one
INCHI
InChI=1S/C10H6F3N3O/c11-10(12,13)7-5-8(17)16-9(15-7)6-1-3-14-4-2-6/h1-5H,(H,15,16,17)
InChIKey
XMNMTBUCSOFHDQ-UHFFFAOYSA-N
Smiles
C1=CN=CC=C1C2=NC(=CC(=O)N2)C(F)(F)F
Isomeric SMILES
C1=CN=CC=C1C2=NC(=CC(=O)N2)C(F)(F)F
PubChem CID
135410010
Molecular Weight
241.17
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
241.170 g/mol
XLogP3
0.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Exact Mass
241.046 Da
Monoisotopic Mass
241.046 Da
Topological Polar Surface Area
54.400 Ų
Heavy Atom Count
17
Formal Charge
0
Complexity
381.000
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
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