3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane

C12H17BrN4 — CID 24752285

IUPAC3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ncc(Br)cn1)C2
InChIInChI=1S/C12H17BrN4/c1-16-10-3-2-4-11(16)8-17(7-10)12-14-5-9(13)6-15-12/h5-6,10-11H,2-4,7-8H2,1H3
InChIKeyWENFNLLAIBNWEV-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.91
Rot. Bonds1

About 3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane

3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane (PubChem CID 24752285) has the molecular formula C12H17BrN4 and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
PubChem CID24752285
Molecular FormulaC12H17BrN4
Molecular Weight297.20 g/mol
Exact Mass296.06
IUPAC Name3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
SMILESCN1C2CCCC1CN(c1ncc(Br)cn1)C2
InChIInChI=1S/C12H17BrN4/c1-16-10-3-2-4-11(16)8-17(7-10)12-14-5-9(13)6-15-12/h5-6,10-11H,2-4,7-8H2,1H3
InChIKeyWENFNLLAIBNWEV-UHFFFAOYSA-N
XLogP1.91
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-methyl-3-(5-thiophen-2-ylpyrimidin-2-yl)-3,9-diazabicyclo[3.3.1]nonane
CID 16662419
3-(5-bromopyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 66370701
3-(5-bromopyrimidin-2-yl)-8-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane
CID 134787412
1-(5-bromopyrimidin-2-yl)azetidin-3-amine
CID 63873842
3-(5-bromo-2-pyridinyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79098403
3-(6-fluoro-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 68700246
7-(5-bromopyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane
CID 131198946
(4aS,7aS)-6-(5-bromopyrimidin-2-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683732
9-methyl-3-pyridin-3-yl-3,9-diazabicyclo[3.3.1]nonane
CID 24752137
3-(5-iodo-3-pyridinyl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 24752282
5-bromo-2-(4-cyclopentyloxypiperidin-1-yl)pyrimidine
CID 59525009
1-(5-bromopyrimidin-2-yl)-4-(cyclobutylmethyl)-1,4-diazepane
CID 122154431

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane (CID 24752285) is 3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane is CN1C2CCCC1CN(c1ncc(Br)cn1)C2.
What is the InChIKey of 3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
The InChIKey is WENFNLLAIBNWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4/c1-16-10-3-2-4-11(16)8-17(7-10)12-14-5-9(13)6-15-12/h5-6,10-11H,2-4,7-8H2,1H3.
What are the key properties of 3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane?
3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane has a molecular weight of 297.20 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopyrimidin-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 24752285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).