5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine

C14H14BrFN2O — CID 118119838

IUPAC5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(COc2cc(F)cc(Br)c2)cn1
InChIInChI=1S/C14H14BrFN2O/c1-9(2)14-17-6-10(7-18-14)8-19-13-4-11(15)3-12(16)5-13/h3-7,9H,8H2,1-2H3
InChIKeyHHFZLXYKHWLAPS-UHFFFAOYSA-N
MW325.18 g/mol
LogP4.08
Rot. Bonds4

About 5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine

5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine (PubChem CID 118119838) has the molecular formula C14H14BrFN2O and a molecular weight of 325.18 g/mol. Its IUPAC name is 5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine
PubChem CID118119838
Molecular FormulaC14H14BrFN2O
Molecular Weight325.18 g/mol
Exact Mass324.03
IUPAC Name5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(COc2cc(F)cc(Br)c2)cn1
InChIInChI=1S/C14H14BrFN2O/c1-9(2)14-17-6-10(7-18-14)8-19-13-4-11(15)3-12(16)5-13/h3-7,9H,8H2,1-2H3
InChIKeyHHFZLXYKHWLAPS-UHFFFAOYSA-N
XLogP4.08
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine 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-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine?
The IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine (CID 118119838) is 5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine is CC(C)c1ncc(COc2cc(F)cc(Br)c2)cn1.
What is the InChIKey of 5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine?
The InChIKey is HHFZLXYKHWLAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O/c1-9(2)14-17-6-10(7-18-14)8-19-13-4-11(15)3-12(16)5-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine?
5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine has a molecular weight of 325.18 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-fluorophenoxy)methyl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 118119838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).