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5-(2-Fluoro-3-methoxyphenyl)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H,3H)-dione - 97%, high purity , CAS No.1150560-59-0

COA

Grade & Purity:

≥97%

Cas Number: 1150560-59-0
Molecular Weight: 426.3
EC Number: ‘855-578-4
PubChem CID: 67105571
PubChem SID: 504771876

In stock

Item Number

F586440

Grouped product items
SKU	Size	Availability	Price	Qty
F586440-1g	1g	3	$36.90
F586440-5g	5g	3	$146.90

Basic Description

Synonyms	1150560-59-0 \| C20H15F5N2O3 \| 5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione \| SB60488 \| MFCD30570283 \| 5-(2-Fluoro-3-methoxyphenyl)-1-(2-fluoro-6-(trifluoromethyl)benzyl)-6-methylpyrimidine-2,4(1H
Specifications & Purity	≥97%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

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	Trifluoromethylbenzenes Phenoxy compounds Anisoles Methoxybenzenes Pyrimidones Alkyl aryl ethers Fluorobenzenes Aryl fluorides Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Azacyclic compounds Organonitrogen compounds Organic oxides Organofluorides Alkyl fluorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	5-phenylpyrimidine - Trifluoromethylbenzene - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Halobenzene - Fluorobenzene - Pyrimidone - Hydropyrimidine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Heteroaromatic compound - Lactam - Urea - Azacycle - Ether - Organonitrogen compound - Organooxygen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Organofluoride - Organohalogen 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
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

Names and Identifiers

Pubchem Sid	504771876
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504771876
IUPAC Name	5-(2-fluoro-3-methoxyphenyl)-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
INCHI	InChI=1S/C20H15F5N2O3/c1-10-16(11-5-3-8-15(30-2)17(11)22)18(28)26-19(29)27(10)9-12-13(20(23,24)25)6-4-7-14(12)21/h3-8H,9H2,1-2H3,(H,26,28,29)
InChIKey	RKWZHFVZKOVXSK-UHFFFAOYSA-N
Smiles	CC1=C(C(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C3=C(C(=CC=C3)OC)F
Isomeric SMILES	CC1=C(C(=O)NC(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C3=C(C(=CC=C3)OC)F
Molecular Weight	426.3
Reaxy-Rn	19181335
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19181335&ln=

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2 results found

Lot Number	Certificate Type	Date	Item
I2307205	Certificate of Analysis	Aug 25, 2023	F586440
I2307275	Certificate of Analysis	Aug 25, 2023	F586440

Chemical and Physical Properties

Molecular Weight	426.300 g/mol
XLogP3	3.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	426.1 Da
Monoisotopic Mass	426.1 Da
Topological Polar Surface Area	58.600 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	711.000
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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