5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one

C7H8BrFN2O — CID 80694319

IUPAC5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCF)c(=O)c1Br
InChIInChI=1S/C7H8BrFN2O/c1-5-6(8)7(12)11(3-2-9)4-10-5/h4H,2-3H2,1H3
InChIKeyKYTZNWFDSQCWQI-UHFFFAOYSA-N
MW235.06 g/mol
LogP1.28
Rot. Bonds2

About 5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one

5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one (PubChem CID 80694319) has the molecular formula C7H8BrFN2O and a molecular weight of 235.06 g/mol. Its IUPAC name is 5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one
PubChem CID80694319
Molecular FormulaC7H8BrFN2O
Molecular Weight235.06 g/mol
Exact Mass233.98
IUPAC Name5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one
SMILESCc1ncn(CCF)c(=O)c1Br
InChIInChI=1S/C7H8BrFN2O/c1-5-6(8)7(12)11(3-2-9)4-10-5/h4H,2-3H2,1H3
InChIKeyKYTZNWFDSQCWQI-UHFFFAOYSA-N
XLogP1.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.06
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one (CID 80694319) is 5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one is Cc1ncn(CCF)c(=O)c1Br.
What is the InChIKey of 5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one?
The InChIKey is KYTZNWFDSQCWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrFN2O/c1-5-6(8)7(12)11(3-2-9)4-10-5/h4H,2-3H2,1H3.
What are the key properties of 5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one?
5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one has a molecular weight of 235.06 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one is sourced from PubChem (CID 80694319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).