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

C8H9BrN2O2 — CID 166981880

IUPAC5-bromo-3-(oxolan-3-yl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1C1CCOC1
InChIInChI=1S/C8H9BrN2O2/c9-7-3-10-5-11(8(7)12)6-1-2-13-4-6/h3,5-6H,1-2,4H2
InChIKeyCFELIVCRIUBPAL-UHFFFAOYSA-N
MW245.08 g/mol
LogP0.97
Rot. Bonds1

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

5-bromo-3-(oxolan-3-yl)pyrimidin-4-one (PubChem CID 166981880) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 5-bromo-3-(oxolan-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(oxolan-3-yl)pyrimidin-4-one
PubChem CID166981880
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name5-bromo-3-(oxolan-3-yl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1C1CCOC1
InChIInChI=1S/C8H9BrN2O2/c9-7-3-10-5-11(8(7)12)6-1-2-13-4-6/h3,5-6H,1-2,4H2
InChIKeyCFELIVCRIUBPAL-UHFFFAOYSA-N
XLogP0.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(oxolan-3-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(oxolan-3-yl)pyrimidin-4-one (CID 166981880) is 5-bromo-3-(oxolan-3-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(oxolan-3-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(oxolan-3-yl)pyrimidin-4-one is O=c1c(Br)cncn1C1CCOC1.
What is the InChIKey of 5-bromo-3-(oxolan-3-yl)pyrimidin-4-one?
The InChIKey is CFELIVCRIUBPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c9-7-3-10-5-11(8(7)12)6-1-2-13-4-6/h3,5-6H,1-2,4H2.
What are the key properties of 5-bromo-3-(oxolan-3-yl)pyrimidin-4-one?
5-bromo-3-(oxolan-3-yl)pyrimidin-4-one has a molecular weight of 245.08 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(oxolan-3-yl)pyrimidin-4-one is sourced from PubChem (CID 166981880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).