5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one

C12H9BrClFN2O — CID 58110763

IUPAC5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one
SMILESCC(c1ccc(F)cc1)n1c(Cl)ncc(Br)c1=O
InChIInChI=1S/C12H9BrClFN2O/c1-7(8-2-4-9(15)5-3-8)17-11(18)10(13)6-16-12(17)14/h2-7H,1H3
InChIKeyURTIQYJBJYNRGU-UHFFFAOYSA-N
MW331.57 g/mol
LogP3.41
Rot. Bonds2

About 5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one

5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one (PubChem CID 58110763) has the molecular formula C12H9BrClFN2O and a molecular weight of 331.57 g/mol. Its IUPAC name is 5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one
PubChem CID58110763
Molecular FormulaC12H9BrClFN2O
Molecular Weight331.57 g/mol
Exact Mass329.96
IUPAC Name5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one
SMILESCC(c1ccc(F)cc1)n1c(Cl)ncc(Br)c1=O
InChIInChI=1S/C12H9BrClFN2O/c1-7(8-2-4-9(15)5-3-8)17-11(18)10(13)6-16-12(17)14/h2-7H,1H3
InChIKeyURTIQYJBJYNRGU-UHFFFAOYSA-N
XLogP3.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.57
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one (CID 58110763) is 5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one is CC(c1ccc(F)cc1)n1c(Cl)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one?
The InChIKey is URTIQYJBJYNRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O/c1-7(8-2-4-9(15)5-3-8)17-11(18)10(13)6-16-12(17)14/h2-7H,1H3.
What are the key properties of 5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one?
5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one has a molecular weight of 331.57 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-3-[1-(4-fluorophenyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 58110763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).