1-(5-bromopentanoyl)pyrimidine-2,4-dione

C9H11BrN2O3 — CID 125478537

IUPAC1-(5-bromopentanoyl)pyrimidine-2,4-dione
SMILESO=C(CCCCBr)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H11BrN2O3/c10-5-2-1-3-8(14)12-6-4-7(13)11-9(12)15/h4,6H,1-3,5H2,(H,11,13,15)
InChIKeyJZLIFFSWMZDBOY-UHFFFAOYSA-N
MW275.10 g/mol
LogP0.74
Rot. Bonds4

About 1-(5-bromopentanoyl)pyrimidine-2,4-dione

1-(5-bromopentanoyl)pyrimidine-2,4-dione (PubChem CID 125478537) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 1-(5-bromopentanoyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(5-bromopentanoyl)pyrimidine-2,4-dione
PubChem CID125478537
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name1-(5-bromopentanoyl)pyrimidine-2,4-dione
SMILESO=C(CCCCBr)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C9H11BrN2O3/c10-5-2-1-3-8(14)12-6-4-7(13)11-9(12)15/h4,6H,1-3,5H2,(H,11,13,15)
InChIKeyJZLIFFSWMZDBOY-UHFFFAOYSA-N
XLogP0.74
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-pent-4-ynoylpyrimidine-2,4-dione
CID 100999366
1-(5-bromopentanoyl)-5-fluoropyrimidine-2,4-dione
CID 125478680
1-[3-[2-(2-aminoethoxy)ethoxy]propanoyl]pyrimidine-2,4-dione
CID 118606674
2-(2,4-dioxopyrimidin-1-yl)-2-oxoacetic acid
CID 66599108
2,4-dioxopyrimidine-1-carboxamide
CID 54056435
2,4-dioxopyrimidine-1-carboxylic acid;zinc
CID 174838815
1-(1-fluoroethenyl)pyrimidine-2,4-dione
CID 67743513
1-prop-1-en-2-ylpyrimidine-2,4-dione
CID 144698021
1-[6-(oxan-2-yloxy)hexanoyl]-2-sulfanylidenepyrimidin-4-one
CID 166950090
4-(2,4-dioxopyrimidin-1-yl)butanoate
CID 6954146
sodium bis([(2R)-4-(2,4-dioxopyrimidin-1-yl)-1-hydroxy-4-oxobutan-2-yl]oxymethylphosphonic acid)
CID 11181245
1-bromopyrimidine-2,4-dione
CID 18634533

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopentanoyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(5-bromopentanoyl)pyrimidine-2,4-dione (CID 125478537) is 1-(5-bromopentanoyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(5-bromopentanoyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(5-bromopentanoyl)pyrimidine-2,4-dione is O=C(CCCCBr)n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-(5-bromopentanoyl)pyrimidine-2,4-dione?
The InChIKey is JZLIFFSWMZDBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c10-5-2-1-3-8(14)12-6-4-7(13)11-9(12)15/h4,6H,1-3,5H2,(H,11,13,15).
What are the key properties of 1-(5-bromopentanoyl)pyrimidine-2,4-dione?
1-(5-bromopentanoyl)pyrimidine-2,4-dione has a molecular weight of 275.10 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopentanoyl)pyrimidine-2,4-dione is sourced from PubChem (CID 125478537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).