4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine

C12H8BrClF3N3O — CID 86004364

IUPAC4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2cc(Br)ccc2OCC(F)(F)F)n1
InChIInChI=1S/C12H8BrClF3N3O/c13-6-1-2-9(21-5-12(15,16)17)7(3-6)8-4-10(14)20-11(18)19-8/h1-4H,5H2,(H2,18,19,20)
InChIKeyIFKUWUWPNBTJBY-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.08
Rot. Bonds3

About 4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine

4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine (PubChem CID 86004364) has the molecular formula C12H8BrClF3N3O and a molecular weight of 382.57 g/mol. Its IUPAC name is 4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine
PubChem CID86004364
Molecular FormulaC12H8BrClF3N3O
Molecular Weight382.57 g/mol
Exact Mass380.95
IUPAC Name4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2cc(Br)ccc2OCC(F)(F)F)n1
InChIInChI=1S/C12H8BrClF3N3O/c13-6-1-2-9(21-5-12(15,16)17)7(3-6)8-4-10(14)20-11(18)19-8/h1-4H,5H2,(H2,18,19,20)
InChIKeyIFKUWUWPNBTJBY-UHFFFAOYSA-N
XLogP4.08
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine 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 4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine?
The IUPAC name of 4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine (CID 86004364) is 4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine.
What is the SMILES notation for 4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine?
The canonical SMILES for 4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine is Nc1nc(Cl)cc(-c2cc(Br)ccc2OCC(F)(F)F)n1.
What is the InChIKey of 4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine?
The InChIKey is IFKUWUWPNBTJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF3N3O/c13-6-1-2-9(21-5-12(15,16)17)7(3-6)8-4-10(14)20-11(18)19-8/h1-4H,5H2,(H2,18,19,20).
What are the key properties of 4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine?
4-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine has a molecular weight of 382.57 g/mol, XLogP of 4.08, 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-(2,2,2-trifluoroethoxy)phenyl]-6-chloropyrimidin-2-amine is sourced from PubChem (CID 86004364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).