5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one

C9H10BrF3N2OS — CID 116617231

IUPAC5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one
SMILESCc1nc(=O)n(CCSC(F)(F)F)c(C)c1Br
InChIInChI=1S/C9H10BrF3N2OS/c1-5-7(10)6(2)15(8(16)14-5)3-4-17-9(11,12)13/h3-4H2,1-2H3
InChIKeyAAGYNZIBADUYGH-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.88
Rot. Bonds3

About 5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one

5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one (PubChem CID 116617231) has the molecular formula C9H10BrF3N2OS and a molecular weight of 331.16 g/mol. Its IUPAC name is 5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one.

Molecular Properties

Compound Name5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one
PubChem CID116617231
Molecular FormulaC9H10BrF3N2OS
Molecular Weight331.16 g/mol
Exact Mass329.96
IUPAC Name5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one
SMILESCc1nc(=O)n(CCSC(F)(F)F)c(C)c1Br
InChIInChI=1S/C9H10BrF3N2OS/c1-5-7(10)6(2)15(8(16)14-5)3-4-17-9(11,12)13/h3-4H2,1-2H3
InChIKeyAAGYNZIBADUYGH-UHFFFAOYSA-N
XLogP2.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one?
The IUPAC name of 5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one (CID 116617231) is 5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one.
What is the SMILES notation for 5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one?
The canonical SMILES for 5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one is Cc1nc(=O)n(CCSC(F)(F)F)c(C)c1Br.
What is the InChIKey of 5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one?
The InChIKey is AAGYNZIBADUYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2OS/c1-5-7(10)6(2)15(8(16)14-5)3-4-17-9(11,12)13/h3-4H2,1-2H3.
What are the key properties of 5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one?
5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one has a molecular weight of 331.16 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4,6-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-2-one is sourced from PubChem (CID 116617231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).