5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine

C9H7BrF3N5O — CID 57407239

IUPAC5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
SMILESNc1nc(-n2cccn2)nc(OCC(F)(F)F)c1Br
InChIInChI=1S/C9H7BrF3N5O/c10-5-6(14)16-8(18-3-1-2-15-18)17-7(5)19-4-9(11,12)13/h1-3H,4H2,(H2,14,16,17)
InChIKeyFWJUNYDCSATLOX-UHFFFAOYSA-N
MW338.09 g/mol
LogP1.95
Rot. Bonds3

About 5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine

5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine (PubChem CID 57407239) has the molecular formula C9H7BrF3N5O and a molecular weight of 338.09 g/mol. Its IUPAC name is 5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
PubChem CID57407239
Molecular FormulaC9H7BrF3N5O
Molecular Weight338.09 g/mol
Exact Mass336.98
IUPAC Name5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
SMILESNc1nc(-n2cccn2)nc(OCC(F)(F)F)c1Br
InChIInChI=1S/C9H7BrF3N5O/c10-5-6(14)16-8(18-3-1-2-15-18)17-7(5)19-4-9(11,12)13/h1-3H,4H2,(H2,14,16,17)
InChIKeyFWJUNYDCSATLOX-UHFFFAOYSA-N
XLogP1.95
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.09
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine (CID 57407239) is 5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine is Nc1nc(-n2cccn2)nc(OCC(F)(F)F)c1Br.
What is the InChIKey of 5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
The InChIKey is FWJUNYDCSATLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3N5O/c10-5-6(14)16-8(18-3-1-2-15-18)17-7(5)19-4-9(11,12)13/h1-3H,4H2,(H2,14,16,17).
What are the key properties of 5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine?
5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine has a molecular weight of 338.09 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-pyrazol-1-yl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine is sourced from PubChem (CID 57407239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).