4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine

C11H8BrF2N3O — CID 114677329

IUPAC4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Oc2cc(Br)ccc2F)n1
InChIInChI=1S/C11H8BrF2N3O/c1-15-11-16-5-8(14)10(17-11)18-9-4-6(12)2-3-7(9)13/h2-5H,1H3,(H,15,16,17)
InChIKeyQGIIFGFNKWVABI-UHFFFAOYSA-N
MW316.11 g/mol
LogP3.35
Rot. Bonds3

About 4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine

4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine (PubChem CID 114677329) has the molecular formula C11H8BrF2N3O and a molecular weight of 316.11 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
PubChem CID114677329
Molecular FormulaC11H8BrF2N3O
Molecular Weight316.11 g/mol
Exact Mass314.98
IUPAC Name4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
SMILESCNc1ncc(F)c(Oc2cc(Br)ccc2F)n1
InChIInChI=1S/C11H8BrF2N3O/c1-15-11-16-5-8(14)10(17-11)18-9-4-6(12)2-3-7(9)13/h2-5H,1H3,(H,15,16,17)
InChIKeyQGIIFGFNKWVABI-UHFFFAOYSA-N
XLogP3.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine (CID 114677329) is 4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine is CNc1ncc(F)c(Oc2cc(Br)ccc2F)n1.
What is the InChIKey of 4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The InChIKey is QGIIFGFNKWVABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2N3O/c1-15-11-16-5-8(14)10(17-11)18-9-4-6(12)2-3-7(9)13/h2-5H,1H3,(H,15,16,17).
What are the key properties of 4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine?
4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine has a molecular weight of 316.11 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine is sourced from PubChem (CID 114677329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).