3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C17H15BrF4N2O3S — CID 21219910

IUPAC3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(S(=O)C3CCCC3)c(Br)cc2F)c1=O
InChIInChI=1S/C17H15BrF4N2O3S/c1-23-14(17(20,21)22)8-15(25)24(16(23)26)12-7-13(10(18)6-11(12)19)28(27)9-4-2-3-5-9/h6-9H,2-5H2,1H3
InChIKeyHEVSLFPQDAXXNI-UHFFFAOYSA-N
MW483.28 g/mol
LogP3.51
Rot. Bonds3

About 3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 21219910) has the molecular formula C17H15BrF4N2O3S and a molecular weight of 483.28 g/mol. Its IUPAC name is 3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID21219910
Molecular FormulaC17H15BrF4N2O3S
Molecular Weight483.28 g/mol
Exact Mass481.99
IUPAC Name3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(S(=O)C3CCCC3)c(Br)cc2F)c1=O
InChIInChI=1S/C17H15BrF4N2O3S/c1-23-14(17(20,21)22)8-15(25)24(16(23)26)12-7-13(10(18)6-11(12)19)28(27)9-4-2-3-5-9/h6-9H,2-5H2,1H3
InChIKeyHEVSLFPQDAXXNI-UHFFFAOYSA-N
XLogP3.51
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromo-2-fluoro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265627
3-(4-bromo-5-ethylsulfonyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265612
3-(4-bromo-2-fluoro-5-propan-2-yloxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265589
cyclopentyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 23042397
3-(2-fluoro-5-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174383286
3-[5-cyclopentylsulfonyl-2-fluoro-4-(2-trimethylsilylethynyl)phenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265543
[2-[2-bromo-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenyl] ethaneperoxoate
CID 175417804
3-(7-bromo-5-fluoro-2,2-dimethyl-3H-1-benzofuran-4-yl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 21265534
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
3-[4-chloro-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-fluorophenyl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 70202534
3-(4-chloro-2-fluoro-5-propylphenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 174518942
3-[7-fluoro-4-(methylamino)-3-oxo-1,2-dihydroquinoxalin-6-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20707599

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 21219910) is 3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(S(=O)C3CCCC3)c(Br)cc2F)c1=O.
What is the InChIKey of 3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is HEVSLFPQDAXXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF4N2O3S/c1-23-14(17(20,21)22)8-15(25)24(16(23)26)12-7-13(10(18)6-11(12)19)28(27)9-4-2-3-5-9/h6-9H,2-5H2,1H3.
What are the key properties of 3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 483.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-cyclopentylsulfinyl-2-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 21219910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).