3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane

C11H13Br2N3 — CID 80667496

IUPAC3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
SMILESBrc1cncnc1N1C2CCC1CC(Br)C2
InChIInChI=1S/C11H13Br2N3/c12-7-3-8-1-2-9(4-7)16(8)11-10(13)5-14-6-15-11/h5-9H,1-4H2
InChIKeyALBFJNQZCXGGAZ-UHFFFAOYSA-N
MW347.05 g/mol
LogP3.13
Rot. Bonds1

About 3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane

3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane (PubChem CID 80667496) has the molecular formula C11H13Br2N3 and a molecular weight of 347.05 g/mol. Its IUPAC name is 3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
PubChem CID80667496
Molecular FormulaC11H13Br2N3
Molecular Weight347.05 g/mol
Exact Mass344.95
IUPAC Name3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
SMILESBrc1cncnc1N1C2CCC1CC(Br)C2
InChIInChI=1S/C11H13Br2N3/c12-7-3-8-1-2-9(4-7)16(8)11-10(13)5-14-6-15-11/h5-9H,1-4H2
InChIKeyALBFJNQZCXGGAZ-UHFFFAOYSA-N
XLogP3.13
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.05
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-8-(5-bromo-3-methyl-2-pyridinyl)-8-azabicyclo[3.2.1]octane
CID 80666629
4-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidine
CID 114203372
8-(5-chloropyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 105370231
5-bromo-4-(3-fluoroazetidin-1-yl)pyrimidine
CID 130742383
3-bromo-8-(5-bromo-4-methoxypyrimidin-2-yl)-8-azabicyclo[3.2.1]octane
CID 106999803
8-(3,5-dibromo-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 113413775
3-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-1-cyclopropylpyrazin-2-one
CID 80666853
1-(5-bromopyrimidin-4-yl)-2-methylazepane
CID 66321136
8-(5-iodopyrimidin-4-yl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 164653495
5-bromo-4-[4-(1-chloroethyl)piperidin-1-yl]pyrimidine
CID 106838520
1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane
CID 116638846
5-bromo-4-(2-pyridin-4-ylpyrrolidin-1-yl)pyrimidine
CID 66340176

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane (CID 80667496) is 3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane is Brc1cncnc1N1C2CCC1CC(Br)C2.
What is the InChIKey of 3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
The InChIKey is ALBFJNQZCXGGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N3/c12-7-3-8-1-2-9(4-7)16(8)11-10(13)5-14-6-15-11/h5-9H,1-4H2.
What are the key properties of 3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane?
3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane has a molecular weight of 347.05 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-(5-bromopyrimidin-4-yl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 80667496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).