1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C14H12F2N2OS — CID 694586

IUPAC1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C14H12F2N2OS/c1-8-5-9(2)18-14(17-8)20-7-13(19)11-4-3-10(15)6-12(11)16/h3-6H,7H2,1-2H3
InChIKeyMZFJFKIXWCUODS-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.35
Rot. Bonds4

About 1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 694586) has the molecular formula C14H12F2N2OS and a molecular weight of 294.33 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID694586
Molecular FormulaC14H12F2N2OS
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C14H12F2N2OS/c1-8-5-9(2)18-14(17-8)20-7-13(19)11-4-3-10(15)6-12(11)16/h3-6H,7H2,1-2H3
InChIKeyMZFJFKIXWCUODS-UHFFFAOYSA-N
XLogP3.35
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 56932122
1-(3,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 784992
2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2457762
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-acetamide
CID 652313
2-(4-Methyl-6-piperidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 653296
2-((4-Methyl-6-morpholinopyrimidin-2-yl)thio)-1-phenylethanone
CID 740781
2-(4-Methyl-6-pyrrolidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 865548
2-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-1-p-tolyl-ethanone
CID 1374630
2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2228117

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 694586) is 1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)c2ccc(F)cc2F)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is MZFJFKIXWCUODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2OS/c1-8-5-9(2)18-14(17-8)20-7-13(19)11-4-3-10(15)6-12(11)16/h3-6H,7H2,1-2H3.
What are the key properties of 1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 294.33 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 694586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).