2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane

C18H30N4 — CID 176841858

IUPAC2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane
SMILESCC(C)(C)c1ncc(N2CC3CCC2CN3C(C)(C)C)cn1
InChIInChI=1S/C18H30N4/c1-17(2,3)16-19-9-15(10-20-16)21-11-14-8-7-13(21)12-22(14)18(4,5)6/h9-10,13-14H,7-8,11-12H2,1-6H3
InChIKeyTWQGMYAFIMJPAU-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.23
Rot. Bonds1

About 2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane

2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane (PubChem CID 176841858) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane
PubChem CID176841858
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane
SMILESCC(C)(C)c1ncc(N2CC3CCC2CN3C(C)(C)C)cn1
InChIInChI=1S/C18H30N4/c1-17(2,3)16-19-9-15(10-20-16)21-11-14-8-7-13(21)12-22(14)18(4,5)6/h9-10,13-14H,7-8,11-12H2,1-6H3
InChIKeyTWQGMYAFIMJPAU-UHFFFAOYSA-N
XLogP3.23
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane (CID 176841858) is 2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane is CC(C)(C)c1ncc(N2CC3CCC2CN3C(C)(C)C)cn1.
What is the InChIKey of 2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is TWQGMYAFIMJPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-17(2,3)16-19-9-15(10-20-16)21-11-14-8-7-13(21)12-22(14)18(4,5)6/h9-10,13-14H,7-8,11-12H2,1-6H3.
What are the key properties of 2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane?
2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 302.47 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-tert-butylpyrimidin-5-yl)-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 176841858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).