3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one

C11H15BrN2O2 — CID 65006828

IUPAC3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1(CBr)CCOCC1
InChIInChI=1S/C11H15BrN2O2/c12-7-11(2-5-16-6-3-11)8-14-9-13-4-1-10(14)15/h1,4,9H,2-3,5-8H2
InChIKeyQAANEOKZAUPLHX-UHFFFAOYSA-N
MW287.16 g/mol
LogP1.43
Rot. Bonds3

About 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one

3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one (PubChem CID 65006828) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one
PubChem CID65006828
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one
SMILESO=c1ccncn1CC1(CBr)CCOCC1
InChIInChI=1S/C11H15BrN2O2/c12-7-11(2-5-16-6-3-11)8-14-9-13-4-1-10(14)15/h1,4,9H,2-3,5-8H2
InChIKeyQAANEOKZAUPLHX-UHFFFAOYSA-N
XLogP1.43
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one?
The IUPAC name of 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one (CID 65006828) is 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one?
The canonical SMILES for 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one is O=c1ccncn1CC1(CBr)CCOCC1.
What is the InChIKey of 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one?
The InChIKey is QAANEOKZAUPLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c12-7-11(2-5-16-6-3-11)8-14-9-13-4-1-10(14)15/h1,4,9H,2-3,5-8H2.
What are the key properties of 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one?
3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one has a molecular weight of 287.16 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)oxan-4-yl]methyl]pyrimidin-4-one is sourced from PubChem (CID 65006828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).