5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine

C12H13BrF2N2O — CID 114205884

IUPAC5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine
SMILESFC(F)c1nc(C2CC3CCC2O3)ncc1CBr
InChIInChI=1S/C12H13BrF2N2O/c13-4-6-5-16-12(17-10(6)11(14)15)8-3-7-1-2-9(8)18-7/h5,7-9,11H,1-4H2
InChIKeyXIRKEQKSRGFJKW-UHFFFAOYSA-N
MW319.15 g/mol
LogP3.34
Rot. Bonds3

About 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine

5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine (PubChem CID 114205884) has the molecular formula C12H13BrF2N2O and a molecular weight of 319.15 g/mol. Its IUPAC name is 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine
PubChem CID114205884
Molecular FormulaC12H13BrF2N2O
Molecular Weight319.15 g/mol
Exact Mass318.02
IUPAC Name5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine
SMILESFC(F)c1nc(C2CC3CCC2O3)ncc1CBr
InChIInChI=1S/C12H13BrF2N2O/c13-4-6-5-16-12(17-10(6)11(14)15)8-3-7-1-2-9(8)18-7/h5,7-9,11H,1-4H2
InChIKeyXIRKEQKSRGFJKW-UHFFFAOYSA-N
XLogP3.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine 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 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine (CID 114205884) is 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine is FC(F)c1nc(C2CC3CCC2O3)ncc1CBr.
What is the InChIKey of 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine?
The InChIKey is XIRKEQKSRGFJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O/c13-4-6-5-16-12(17-10(6)11(14)15)8-3-7-1-2-9(8)18-7/h5,7-9,11H,1-4H2.
What are the key properties of 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine?
5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine has a molecular weight of 319.15 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-(difluoromethyl)-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidine is sourced from PubChem (CID 114205884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).