2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane

C10H11F3N4 — CID 77493963

IUPAC2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cc(N2CC3CC2CN3)ncn1
InChIInChI=1S/C10H11F3N4/c11-10(12,13)8-2-9(16-5-15-8)17-4-6-1-7(17)3-14-6/h2,5-7,14H,1,3-4H2
InChIKeyPWMDOPMXVOCXEE-UHFFFAOYSA-N
MW244.22 g/mol
LogP1.05
Rot. Bonds1

About 2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane

2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 77493963) has the molecular formula C10H11F3N4 and a molecular weight of 244.22 g/mol. Its IUPAC name is 2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID77493963
Molecular FormulaC10H11F3N4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cc(N2CC3CC2CN3)ncn1
InChIInChI=1S/C10H11F3N4/c11-10(12,13)8-2-9(16-5-15-8)17-4-6-1-7(17)3-14-6/h2,5-7,14H,1,3-4H2
InChIKeyPWMDOPMXVOCXEE-UHFFFAOYSA-N
XLogP1.05
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane (CID 77493963) is 2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane is FC(F)(F)c1cc(N2CC3CC2CN3)ncn1.
What is the InChIKey of 2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is PWMDOPMXVOCXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4/c11-10(12,13)8-2-9(16-5-15-8)17-4-6-1-7(17)3-14-6/h2,5-7,14H,1,3-4H2.
What are the key properties of 2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane?
2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 244.22 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 77493963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).