3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C21H15ClF4N2O3S — CID 142607549

IUPAC3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(=O)C(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)c1ccccc1
InChIInChI=1S/C21H15ClF4N2O3S/c1-11(29)19(12-6-4-3-5-7-12)32-16-9-15(14(23)8-13(16)22)28-18(30)10-17(21(24,25)26)27(2)20(28)31/h3-10,19H,1-2H3
InChIKeyCMFBKTSEZWDTBD-UHFFFAOYSA-N
MW486.87 g/mol
LogP4.77
Rot. Bonds5

About 3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 142607549) has the molecular formula C21H15ClF4N2O3S and a molecular weight of 486.87 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID142607549
Molecular FormulaC21H15ClF4N2O3S
Molecular Weight486.87 g/mol
Exact Mass486.04
IUPAC Name3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCC(=O)C(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)c1ccccc1
InChIInChI=1S/C21H15ClF4N2O3S/c1-11(29)19(12-6-4-3-5-7-12)32-16-9-15(14(23)8-13(16)22)28-18(30)10-17(21(24,25)26)27(2)20(28)31/h3-10,19H,1-2H3
InChIKeyCMFBKTSEZWDTBD-UHFFFAOYSA-N
XLogP4.77
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.87
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid
CID 151095401
3-[4-chloro-2-fluoro-5-(3-methylbut-3-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607575
3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 166967401
N-[2-[[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]amino]ethyl]-2-methylprop-2-enamide
CID 150440332
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-N-[methyl(propan-2-yl)sulfamoyl]acetamide
CID 142226582
ethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2-cyclopropylacetate
CID 155624714
3-(4-chloro-2-fluoro-5-phenoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione;ethane
CID 90890748
methyl 2-[1-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoylsulfanylmethyl]cyclopropyl]acetate
CID 153392561
benzoylsulfanyl 3-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylpropanoyl-methylamino]propanoate
CID 142732800
1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 160984594
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]propanamide
CID 70035592
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 142607549) is 3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is CC(=O)C(Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl)c1ccccc1.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is CMFBKTSEZWDTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF4N2O3S/c1-11(29)19(12-6-4-3-5-7-12)32-16-9-15(14(23)8-13(16)22)28-18(30)10-17(21(24,25)26)27(2)20(28)31/h3-10,19H,1-2H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 486.87 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 142607549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).