5-bromo-3-(oxetan-3-yl)pyrimidin-4-one

C7H7BrN2O2 — CID 166981879

IUPAC5-bromo-3-(oxetan-3-yl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1C1COC1
InChIInChI=1S/C7H7BrN2O2/c8-6-1-9-4-10(7(6)11)5-2-12-3-5/h1,4-5H,2-3H2
InChIKeySXLSNGLLPRUBIL-UHFFFAOYSA-N
MW231.05 g/mol
LogP0.58
Rot. Bonds1

About 5-bromo-3-(oxetan-3-yl)pyrimidin-4-one

5-bromo-3-(oxetan-3-yl)pyrimidin-4-one (PubChem CID 166981879) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is 5-bromo-3-(oxetan-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(oxetan-3-yl)pyrimidin-4-one
PubChem CID166981879
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name5-bromo-3-(oxetan-3-yl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1C1COC1
InChIInChI=1S/C7H7BrN2O2/c8-6-1-9-4-10(7(6)11)5-2-12-3-5/h1,4-5H,2-3H2
InChIKeySXLSNGLLPRUBIL-UHFFFAOYSA-N
XLogP0.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(oxetan-3-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(oxetan-3-yl)pyrimidin-4-one (CID 166981879) is 5-bromo-3-(oxetan-3-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(oxetan-3-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(oxetan-3-yl)pyrimidin-4-one is O=c1c(Br)cncn1C1COC1.
What is the InChIKey of 5-bromo-3-(oxetan-3-yl)pyrimidin-4-one?
The InChIKey is SXLSNGLLPRUBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c8-6-1-9-4-10(7(6)11)5-2-12-3-5/h1,4-5H,2-3H2.
What are the key properties of 5-bromo-3-(oxetan-3-yl)pyrimidin-4-one?
5-bromo-3-(oxetan-3-yl)pyrimidin-4-one has a molecular weight of 231.05 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(oxetan-3-yl)pyrimidin-4-one is sourced from PubChem (CID 166981879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).