3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C19H19ClF4N2O2S — CID 166967401

IUPAC3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=C(C)C(CCC)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C19H19ClF4N2O2S/c1-5-6-14(10(2)3)29-15-8-13(12(21)7-11(15)20)26-17(27)9-16(19(22,23)24)25(4)18(26)28/h7-9,14H,2,5-6H2,1,3-4H3
InChIKeyDCQFJMZVSXFQSY-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.18
Rot. Bonds6

About 3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 166967401) has the molecular formula C19H19ClF4N2O2S and a molecular weight of 450.89 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID166967401
Molecular FormulaC19H19ClF4N2O2S
Molecular Weight450.89 g/mol
Exact Mass450.08
IUPAC Name3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESC=C(C)C(CCC)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C19H19ClF4N2O2S/c1-5-6-14(10(2)3)29-15-8-13(12(21)7-11(15)20)26-17(27)9-16(19(22,23)24)25(4)18(26)28/h7-9,14H,2,5-6H2,1,3-4H3
InChIKeyDCQFJMZVSXFQSY-UHFFFAOYSA-N
XLogP5.18
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-2-fluoro-5-(3-methylbut-3-enylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607575
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-(2-oxo-1-phenylpropyl)sulfanylphenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142607549
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
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanyl-2,2-dimethylpropanoic acid
CID 151095401
oxan-2-ylmethyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylbutanoate
CID 155165138
1-amino-3-[4-chloro-2-fluoro-5-(1-methoxy-3-oxobutan-2-yl)sulfanylphenyl]-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 160984594
2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-N-propylbenzamide
CID 19832677
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-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
4-[2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenyl]sulfanylacetyl]oxybutyl prop-2-enoate
CID 153392545

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 166967401) is 3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is C=C(C)C(CCC)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of 3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is DCQFJMZVSXFQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N2O2S/c1-5-6-14(10(2)3)29-15-8-13(12(21)7-11(15)20)26-17(27)9-16(19(22,23)24)25(4)18(26)28/h7-9,14H,2,5-6H2,1,3-4H3.
What are the key properties of 3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 450.89 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-5-(2-methylhex-1-en-3-ylsulfanyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 166967401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).