5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine

C11H16BrN5 — CID 79974791

IUPAC5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CN3CCN2CC3)ncc1Br
InChIInChI=1S/C11H16BrN5/c1-13-10-8(12)6-14-11(15-10)9-7-16-2-4-17(9)5-3-16/h6,9H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyUKFTUDQGERZCEP-UHFFFAOYSA-N
MW298.19 g/mol
LogP0.95
Rot. Bonds2

About 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine

5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine (PubChem CID 79974791) has the molecular formula C11H16BrN5 and a molecular weight of 298.19 g/mol. Its IUPAC name is 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine
PubChem CID79974791
Molecular FormulaC11H16BrN5
Molecular Weight298.19 g/mol
Exact Mass297.06
IUPAC Name5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CN3CCN2CC3)ncc1Br
InChIInChI=1S/C11H16BrN5/c1-13-10-8(12)6-14-11(15-10)9-7-16-2-4-17(9)5-3-16/h6,9H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyUKFTUDQGERZCEP-UHFFFAOYSA-N
XLogP0.95
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 79974195
5-bromo-N-methyl-2-(oxolan-3-yl)pyrimidin-4-amine
CID 66302859
[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-fluoro-6-methylpyrimidin-4-yl]hydrazine
CID 79973693
5-bromo-N-methyl-2-(3-methylcyclohexyl)pyrimidin-4-amine
CID 66301834
2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
CID 79970443
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6-ethyl-N-propylpyrimidin-4-amine
CID 79961331
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-ethyl-5,6-dimethylpyrimidin-4-amine
CID 79974023
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-N-methylpyrimidin-4-amine
CID 115415783
[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]hydrazine
CID 79961342
N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine
CID 79973860
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5,6,7,8-tetrahydroquinazoline-6-carboxylic acid
CID 81424395
6-tert-butyl-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidine-4-thione
CID 106475954

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine (CID 79974791) is 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine is CNc1nc(C2CN3CCN2CC3)ncc1Br.
What is the InChIKey of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine?
The InChIKey is UKFTUDQGERZCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN5/c1-13-10-8(12)6-14-11(15-10)9-7-16-2-4-17(9)5-3-16/h6,9H,2-5,7H2,1H3,(H,13,14,15).
What are the key properties of 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine?
5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine has a molecular weight of 298.19 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 79974791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).