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

C12H9BrClFN2O — CID 136847690

IUPAC4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O
InChIInChI=1S/C12H9BrClFN2O/c1-2-6-11(16-5-17-12(6)18)7-3-4-8(13)9(14)10(7)15/h3-5H,2H2,1H3,(H,16,17,18)
InChIKeyLFSCBYNMNPJCKY-UHFFFAOYSA-N
MW331.57 g/mol
LogP3.55
Rot. Bonds2

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

4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one (PubChem CID 136847690) has the molecular formula C12H9BrClFN2O and a molecular weight of 331.57 g/mol. Its IUPAC name is 4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one
PubChem CID136847690
Molecular FormulaC12H9BrClFN2O
Molecular Weight331.57 g/mol
Exact Mass329.96
IUPAC Name4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O
InChIInChI=1S/C12H9BrClFN2O/c1-2-6-11(16-5-17-12(6)18)7-3-4-8(13)9(14)10(7)15/h3-5H,2H2,1H3,(H,16,17,18)
InChIKeyLFSCBYNMNPJCKY-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one (CID 136847690) is 4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one is CCc1c(-c2ccc(Br)c(Cl)c2F)nc[nH]c1=O.
What is the InChIKey of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one?
The InChIKey is LFSCBYNMNPJCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN2O/c1-2-6-11(16-5-17-12(6)18)7-3-4-8(13)9(14)10(7)15/h3-5H,2H2,1H3,(H,16,17,18).
What are the key properties of 4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one?
4-(4-bromo-3-chloro-2-fluorophenyl)-5-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 4-(4-bromo-3-chloro-2-fluorophenyl)-5-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136847690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).