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

C8H8BrF3N2OS — CID 116617225

IUPAC5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCSC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C8H8BrF3N2OS/c1-5-6(9)7(15)14(4-13-5)2-3-16-8(10,11)12/h4H,2-3H2,1H3
InChIKeyMHFRRELORLLYID-UHFFFAOYSA-N
MW317.13 g/mol
LogP2.57
Rot. Bonds3

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

5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 116617225) has the molecular formula C8H8BrF3N2OS and a molecular weight of 317.13 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID116617225
Molecular FormulaC8H8BrF3N2OS
Molecular Weight317.13 g/mol
Exact Mass315.95
IUPAC Name5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESCc1ncn(CCSC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C8H8BrF3N2OS/c1-5-6(9)7(15)14(4-13-5)2-3-16-8(10,11)12/h4H,2-3H2,1H3
InChIKeyMHFRRELORLLYID-UHFFFAOYSA-N
XLogP2.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Bromo-3-pentan-3-yl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510760
6-Bromo-7-(trifluoromethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 156409757
6-Bromo-2-methyl-7-(trifluoromethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 156432641
5-Bromo-3-ethyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 156479955
5-Bromo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66308335
5-Bromo-3-(2,2-difluoroethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 66310885
5-Bromo-6-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310899
5-Bromo-6-chloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583532
5-Bromo-6-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 115517828
5-Bromo-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617224
5-Iodo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 116617228
5-Bromo-6-(difluoromethyl)-3-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
CID 165470582

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 116617225) is 5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is Cc1ncn(CCSC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is MHFRRELORLLYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2OS/c1-5-6(9)7(15)14(4-13-5)2-3-16-8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 317.13 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 116617225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).