5-bromo-3-(5-chloropentyl)pyrimidin-4-one

C9H12BrClN2O — CID 66308688

IUPAC5-bromo-3-(5-chloropentyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCCCCl
InChIInChI=1S/C9H12BrClN2O/c10-8-6-12-7-13(9(8)14)5-3-1-2-4-11/h6-7H,1-5H2
InChIKeyUDMAPWCTJRCZSE-UHFFFAOYSA-N
MW279.56 g/mol
LogP2.41
Rot. Bonds5

About 5-bromo-3-(5-chloropentyl)pyrimidin-4-one

5-bromo-3-(5-chloropentyl)pyrimidin-4-one (PubChem CID 66308688) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is 5-bromo-3-(5-chloropentyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(5-chloropentyl)pyrimidin-4-one
PubChem CID66308688
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name5-bromo-3-(5-chloropentyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CCCCCCl
InChIInChI=1S/C9H12BrClN2O/c10-8-6-12-7-13(9(8)14)5-3-1-2-4-11/h6-7H,1-5H2
InChIKeyUDMAPWCTJRCZSE-UHFFFAOYSA-N
XLogP2.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(5-chloropentyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(5-chloropentyl)pyrimidin-4-one (CID 66308688) is 5-bromo-3-(5-chloropentyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(5-chloropentyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(5-chloropentyl)pyrimidin-4-one is O=c1c(Br)cncn1CCCCCCl.
What is the InChIKey of 5-bromo-3-(5-chloropentyl)pyrimidin-4-one?
The InChIKey is UDMAPWCTJRCZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c10-8-6-12-7-13(9(8)14)5-3-1-2-4-11/h6-7H,1-5H2.
What are the key properties of 5-bromo-3-(5-chloropentyl)pyrimidin-4-one?
5-bromo-3-(5-chloropentyl)pyrimidin-4-one has a molecular weight of 279.56 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(5-chloropentyl)pyrimidin-4-one is sourced from PubChem (CID 66308688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).