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

C12H9BrClFN2O2 — CID 75515064

IUPAC5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCOc1ccc(F)cc1Cl
InChIInChI=1S/C12H9BrClFN2O2/c13-9-6-16-7-17(12(9)18)3-4-19-11-2-1-8(15)5-10(11)14/h1-2,5-7H,3-4H2
InChIKeyIEYJASRKXMTHOE-UHFFFAOYSA-N
MW347.57 g/mol
LogP2.88
Rot. Bonds4

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

5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one (PubChem CID 75515064) has the molecular formula C12H9BrClFN2O2 and a molecular weight of 347.57 g/mol. Its IUPAC name is 5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one
PubChem CID75515064
Molecular FormulaC12H9BrClFN2O2
Molecular Weight347.57 g/mol
Exact Mass345.95
IUPAC Name5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCOc1ccc(F)cc1Cl
InChIInChI=1S/C12H9BrClFN2O2/c13-9-6-16-7-17(12(9)18)3-4-19-11-2-1-8(15)5-10(11)14/h1-2,5-7H,3-4H2
InChIKeyIEYJASRKXMTHOE-UHFFFAOYSA-N
XLogP2.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.57
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-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one (CID 75515064) is 5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one is O=c1c(Br)cncn1CCOc1ccc(F)cc1Cl.
What is the InChIKey of 5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one?
The InChIKey is IEYJASRKXMTHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O2/c13-9-6-16-7-17(12(9)18)3-4-19-11-2-1-8(15)5-10(11)14/h1-2,5-7H,3-4H2.
What are the key properties of 5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one?
5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one has a molecular weight of 347.57 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2-chloro-4-fluorophenoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 75515064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).