2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine

C24H17F3N2O2S — CID 45267733

IUPAC2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnc(Cc3ccc(F)cc3F)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H17F3N2O2S/c1-32(30,31)20-10-5-15(6-11-20)21-14-28-23(12-17-4-9-19(26)13-22(17)27)29-24(21)16-2-7-18(25)8-3-16/h2-11,13-14H,12H2,1H3
InChIKeyBVHXUYBNEWQDBT-UHFFFAOYSA-N
MW454.47 g/mol
LogP5.22
Rot. Bonds5

About 2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine

2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine (PubChem CID 45267733) has the molecular formula C24H17F3N2O2S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine
PubChem CID45267733
Molecular FormulaC24H17F3N2O2S
Molecular Weight454.47 g/mol
Exact Mass454.10
IUPAC Name2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnc(Cc3ccc(F)cc3F)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H17F3N2O2S/c1-32(30,31)20-10-5-15(6-11-20)21-14-28-23(12-17-4-9-19(26)13-22(17)27)29-24(21)16-2-7-18(25)8-3-16/h2-11,13-14H,12H2,1H3
InChIKeyBVHXUYBNEWQDBT-UHFFFAOYSA-N
XLogP5.22
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-difluorophenyl)methyl]-5-(4-fluorophenyl)-6-(4-methylsulfonylphenyl)pyridazin-3-one
CID 142646708
1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 54320050
N-[4-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)phenyl]methanesulfonamide
CID 139699336
2-bromo-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 10296372
2-(2,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 11370314
N-[4-fluoro-2-(2-hydroxyethoxy)phenyl]-4-methylsulfonylbenzenesulfonamide
CID 47784339
4-chloro-2-[(2,4-difluorophenyl)methyl]-5-iodopyrimidine
CID 66294711
ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 143049750
2-[(4-fluorophenyl)methoxy]-4-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrimidine
CID 69159158
N-(2,5-difluorophenyl)-4-[2-(methoxymethyl)pyrimidin-5-yl]benzenesulfonamide
CID 141437586
5-bromo-3-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-1H-pyrrole
CID 10363199
5-[4-(2,4-difluorophenoxy)-3-(4-methylsulfonylphenyl)phenyl]-2H-tetrazole
CID 139699329

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine (CID 45267733) is 2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine is CS(=O)(=O)c1ccc(-c2cnc(Cc3ccc(F)cc3F)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine?
The InChIKey is BVHXUYBNEWQDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O2S/c1-32(30,31)20-10-5-15(6-11-20)21-14-28-23(12-17-4-9-19(26)13-22(17)27)29-24(21)16-2-7-18(25)8-3-16/h2-11,13-14H,12H2,1H3.
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine?
2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine has a molecular weight of 454.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine is sourced from PubChem (CID 45267733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).