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

C7H6BrF3N2OS — CID 116617224

IUPAC5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCSC(F)(F)F
InChIInChI=1S/C7H6BrF3N2OS/c8-5-3-12-4-13(6(5)14)1-2-15-7(9,10)11/h3-4H,1-2H2
InChIKeyJVSQYQZTQHODGK-UHFFFAOYSA-N
MW303.10 g/mol
LogP2.26
Rot. Bonds3

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

5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 116617224) has the molecular formula C7H6BrF3N2OS and a molecular weight of 303.10 g/mol. Its IUPAC name is 5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID116617224
Molecular FormulaC7H6BrF3N2OS
Molecular Weight303.10 g/mol
Exact Mass301.93
IUPAC Name5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCSC(F)(F)F
InChIInChI=1S/C7H6BrF3N2OS/c8-5-3-12-4-13(6(5)14)1-2-15-7(9,10)11/h3-4H,1-2H2
InChIKeyJVSQYQZTQHODGK-UHFFFAOYSA-N
XLogP2.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-(2,2,2-trifluoroethyl)-3,4-dihydropyrimidin-4-one
CID 66307880
5-Bromo-3-(2,2-difluoroethyl)pyrimidin-4-one
CID 66308916
5-Bromo-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310852
5-Bromo-3-(2-fluoroethyl)pyrimidin-4-one
CID 80694151
5-Bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583532
5-Bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617225
5-Bromo-2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617226
5-Iodo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617227
3-[2-(Trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116622743
5-Bromo-3-(2,2,3,3-tetrafluoropropyl)pyrimidin-4-one
CID 130162713
5-Bromo-3-(3-sulfanylpropyl)pyrimidin-4-one
CID 80030748
5-Bromo-3-(2-sulfanylethyl)pyrimidin-4-one
CID 80031967

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 116617224) is 5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is O=c1c(Br)cncn1CCSC(F)(F)F.
What is the InChIKey of 5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is JVSQYQZTQHODGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2OS/c8-5-3-12-4-13(6(5)14)1-2-15-7(9,10)11/h3-4H,1-2H2.
What are the key properties of 5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 303.10 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 116617224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).