6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

C11H11ClF4N2O2 — CID 129197983

IUPAC6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)c(F)c1=O
InChIInChI=1S/C11H11ClF4N2O2/c1-6(19)5-18-7(3-2-4-11(14,15)16)17-9(12)8(13)10(18)20/h2-5H2,1H3
InChIKeyNJUJRYRQGYOZBZ-UHFFFAOYSA-N
MW314.67 g/mol
LogP2.51
Rot. Bonds5

About 6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 129197983) has the molecular formula C11H11ClF4N2O2 and a molecular weight of 314.67 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID129197983
Molecular FormulaC11H11ClF4N2O2
Molecular Weight314.67 g/mol
Exact Mass314.04
IUPAC Name6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)c(F)c1=O
InChIInChI=1S/C11H11ClF4N2O2/c1-6(19)5-18-7(3-2-4-11(14,15)16)17-9(12)8(13)10(18)20/h2-5H2,1H3
InChIKeyNJUJRYRQGYOZBZ-UHFFFAOYSA-N
XLogP2.51
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.67
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-Chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetic acid
CID 129197974
6-Chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 129197984
Methyl 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetate
CID 137426056
6-Chloro-3-(2-oxopropyl)-2-pentylpyrimidin-4-one
CID 129197975

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 129197983) is 6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is CC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)c(F)c1=O.
What is the InChIKey of 6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is NJUJRYRQGYOZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF4N2O2/c1-6(19)5-18-7(3-2-4-11(14,15)16)17-9(12)8(13)10(18)20/h2-5H2,1H3.
What are the key properties of 6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 314.67 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 129197983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).