3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C11H7BrF4N2O2S — CID 70220600

IUPAC3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1sc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1Br
InChIInChI=1S/C11H7BrF4N2O2S/c1-4-7(12)8(9(13)21-4)18-6(19)3-5(11(14,15)16)17(2)10(18)20/h3H,1-2H3
InChIKeyJFKARMKJKMVJMP-UHFFFAOYSA-N
MW387.15 g/mol
LogP2.83
Rot. Bonds1

About 3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 70220600) has the molecular formula C11H7BrF4N2O2S and a molecular weight of 387.15 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID70220600
Molecular FormulaC11H7BrF4N2O2S
Molecular Weight387.15 g/mol
Exact Mass385.93
IUPAC Name3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1sc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1Br
InChIInChI=1S/C11H7BrF4N2O2S/c1-4-7(12)8(9(13)21-4)18-6(19)3-5(11(14,15)16)17(2)10(18)20/h3H,1-2H3
InChIKeyJFKARMKJKMVJMP-UHFFFAOYSA-N
XLogP2.83
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.15
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-diamino-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134107140
3-(2-amino-4-chloro-6-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 86585906
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
1-methyl-3-(2,4,6-trichloro-1,3-benzothiazol-7-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 18916396
3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265627
3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265534
3-(7-chloro-5-fluoro-2-methyl-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19026915
3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 56991091
3-amino-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 142226617
3-hydroxy-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 152812081
3-[5-fluoro-2-methyl-7-(2-trimethylsilylethynyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70219892
3-(4-bromo-5-ethylsulfonyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265612

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 70220600) is 3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1sc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1Br.
What is the InChIKey of 3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is JFKARMKJKMVJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF4N2O2S/c1-4-7(12)8(9(13)21-4)18-6(19)3-5(11(14,15)16)17(2)10(18)20/h3H,1-2H3.
What are the key properties of 3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 387.15 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoro-5-methylthiophen-3-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 70220600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).