5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

C7H5BrClF3N2OS — CID 114583532

IUPAC5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCSC(F)(F)F
InChIInChI=1S/C7H5BrClF3N2OS/c8-4-5(9)13-3-14(6(4)15)1-2-16-7(10,11)12/h3H,1-2H2
InChIKeyYTFBIBJETZEVOW-UHFFFAOYSA-N
MW337.55 g/mol
LogP2.91
Rot. Bonds3

About 5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 114583532) has the molecular formula C7H5BrClF3N2OS and a molecular weight of 337.55 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID114583532
Molecular FormulaC7H5BrClF3N2OS
Molecular Weight337.55 g/mol
Exact Mass335.89
IUPAC Name5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCSC(F)(F)F
InChIInChI=1S/C7H5BrClF3N2OS/c8-4-5(9)13-3-14(6(4)15)1-2-16-7(10,11)12/h3H,1-2H2
InChIKeyYTFBIBJETZEVOW-UHFFFAOYSA-N
XLogP2.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.55
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114582237
5,6-Dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583103
5-Bromo-6-chloro-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114583338
5-Bromo-6-chloro-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114583350
5-Bromo-6-chloro-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 114583505
5-Bromo-6-chloro-3-(2-fluoroethyl)pyrimidin-4-one
CID 114583599
6-Chloro-5-iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583958
5-Bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617224
5-Bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617225
5-Bromo-6-chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114583421
5-Bromo-6-chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
CID 114583662
5-Bromo-6-chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
CID 114583694

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 114583532) is 5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CCSC(F)(F)F.
What is the InChIKey of 5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is YTFBIBJETZEVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF3N2OS/c8-4-5(9)13-3-14(6(4)15)1-2-16-7(10,11)12/h3H,1-2H2.
What are the key properties of 5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 337.55 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114583532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).