5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one

C12H9BrClFN2O — CID 136987476

IUPAC5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(-c2cccc(Cl)c2F)[nH]c(=O)c1Br
InChIInChI=1S/C12H9BrClFN2O/c1-2-8-9(13)12(18)17-11(16-8)6-4-3-5-7(14)10(6)15/h3-5H,2H2,1H3,(H,16,17,18)
InChIKeyKPZLGIDQWYTULM-UHFFFAOYSA-N
MW331.57 g/mol
LogP3.55
Rot. Bonds2

About 5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one

5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one (PubChem CID 136987476) has the molecular formula C12H9BrClFN2O and a molecular weight of 331.57 g/mol. Its IUPAC name is 5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one
PubChem CID136987476
Molecular FormulaC12H9BrClFN2O
Molecular Weight331.57 g/mol
Exact Mass329.96
IUPAC Name5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(-c2cccc(Cl)c2F)[nH]c(=O)c1Br
InChIInChI=1S/C12H9BrClFN2O/c1-2-8-9(13)12(18)17-11(16-8)6-4-3-5-7(14)10(6)15/h3-5H,2H2,1H3,(H,16,17,18)
InChIKeyKPZLGIDQWYTULM-UHFFFAOYSA-N
XLogP3.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one (CID 136987476) is 5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one is CCc1nc(-c2cccc(Cl)c2F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is KPZLGIDQWYTULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O/c1-2-8-9(13)12(18)17-11(16-8)6-4-3-5-7(14)10(6)15/h3-5H,2H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one?
5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 331.57 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-chloro-2-fluorophenyl)-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136987476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).