3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane

C15H22BrN3 — CID 114196679

IUPAC3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane
SMILESCC(C)c1nc(Br)cc(N2CC3CCCC(C3)C2)n1
InChIInChI=1S/C15H22BrN3/c1-10(2)15-17-13(16)7-14(18-15)19-8-11-4-3-5-12(6-11)9-19/h7,10-12H,3-6,8-9H2,1-2H3
InChIKeyZMOPECUHHVJEDZ-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.99
Rot. Bonds2

About 3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane

3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane (PubChem CID 114196679) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane
PubChem CID114196679
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane
SMILESCC(C)c1nc(Br)cc(N2CC3CCCC(C3)C2)n1
InChIInChI=1S/C15H22BrN3/c1-10(2)15-17-13(16)7-14(18-15)19-8-11-4-3-5-12(6-11)9-19/h7,10-12H,3-6,8-9H2,1-2H3
InChIKeyZMOPECUHHVJEDZ-UHFFFAOYSA-N
XLogP3.99
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane (CID 114196679) is 3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane is CC(C)c1nc(Br)cc(N2CC3CCCC(C3)C2)n1.
What is the InChIKey of 3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane?
The InChIKey is ZMOPECUHHVJEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-10(2)15-17-13(16)7-14(18-15)19-8-11-4-3-5-12(6-11)9-19/h7,10-12H,3-6,8-9H2,1-2H3.
What are the key properties of 3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane?
3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane has a molecular weight of 324.27 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-2-propan-2-ylpyrimidin-4-yl)-3-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 114196679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).