5-bromo-4-butoxy-1H-pyrimidin-6-one

C8H11BrN2O2 — CID 114676236

IUPAC5-bromo-4-butoxy-1H-pyrimidin-6-one
SMILESCCCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyJVAXLXCGVJXTGH-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.71
Rot. Bonds4

About 5-bromo-4-butoxy-1H-pyrimidin-6-one

5-bromo-4-butoxy-1H-pyrimidin-6-one (PubChem CID 114676236) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 5-bromo-4-butoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-butoxy-1H-pyrimidin-6-one
PubChem CID114676236
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name5-bromo-4-butoxy-1H-pyrimidin-6-one
SMILESCCCCOc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12)
InChIKeyJVAXLXCGVJXTGH-UHFFFAOYSA-N
XLogP1.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-butoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-butoxy-1H-pyrimidin-6-one (CID 114676236) is 5-bromo-4-butoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-butoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-butoxy-1H-pyrimidin-6-one is CCCCOc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-butoxy-1H-pyrimidin-6-one?
The InChIKey is JVAXLXCGVJXTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-2-3-4-13-8-6(9)7(12)10-5-11-8/h5H,2-4H2,1H3,(H,10,11,12).
What are the key properties of 5-bromo-4-butoxy-1H-pyrimidin-6-one?
5-bromo-4-butoxy-1H-pyrimidin-6-one has a molecular weight of 247.09 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-butoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 114676236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).