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

C9H11BrN2O2 — CID 166981882

IUPAC5-bromo-3-(oxan-4-yl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1C1CCOCC1
InChIInChI=1S/C9H11BrN2O2/c10-8-5-11-6-12(9(8)13)7-1-3-14-4-2-7/h5-7H,1-4H2
InChIKeySJYKMNRHXYEZHP-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.36
Rot. Bonds1

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

5-bromo-3-(oxan-4-yl)pyrimidin-4-one (PubChem CID 166981882) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 5-bromo-3-(oxan-4-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(oxan-4-yl)pyrimidin-4-one
PubChem CID166981882
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name5-bromo-3-(oxan-4-yl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1C1CCOCC1
InChIInChI=1S/C9H11BrN2O2/c10-8-5-11-6-12(9(8)13)7-1-3-14-4-2-7/h5-7H,1-4H2
InChIKeySJYKMNRHXYEZHP-UHFFFAOYSA-N
XLogP1.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(oxan-4-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(oxan-4-yl)pyrimidin-4-one (CID 166981882) is 5-bromo-3-(oxan-4-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(oxan-4-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(oxan-4-yl)pyrimidin-4-one is O=c1c(Br)cncn1C1CCOCC1.
What is the InChIKey of 5-bromo-3-(oxan-4-yl)pyrimidin-4-one?
The InChIKey is SJYKMNRHXYEZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c10-8-5-11-6-12(9(8)13)7-1-3-14-4-2-7/h5-7H,1-4H2.
What are the key properties of 5-bromo-3-(oxan-4-yl)pyrimidin-4-one?
5-bromo-3-(oxan-4-yl)pyrimidin-4-one has a molecular weight of 259.10 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(oxan-4-yl)pyrimidin-4-one is sourced from PubChem (CID 166981882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).