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

C11H12ClF3N2O2 — CID 129197984

IUPAC6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)cc1=O
InChIInChI=1S/C11H12ClF3N2O2/c1-7(18)6-17-9(3-2-4-11(13,14)15)16-8(12)5-10(17)19/h5H,2-4,6H2,1H3
InChIKeyIZFHNZMEKHGVHW-UHFFFAOYSA-N
MW296.68 g/mol
LogP2.37
Rot. Bonds5

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

6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 129197984) has the molecular formula C11H12ClF3N2O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is 6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID129197984
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC Name6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)cc1=O
InChIInChI=1S/C11H12ClF3N2O2/c1-7(18)6-17-9(3-2-4-11(13,14)15)16-8(12)5-10(17)19/h5H,2-4,6H2,1H3
InChIKeyIZFHNZMEKHGVHW-UHFFFAOYSA-N
XLogP2.37
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 129197984) is 6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is CC(=O)Cn1c(CCCC(F)(F)F)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is IZFHNZMEKHGVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c1-7(18)6-17-9(3-2-4-11(13,14)15)16-8(12)5-10(17)19/h5H,2-4,6H2,1H3.
What are the key properties of 6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 296.68 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 129197984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).