5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

C12H16BrN3O — CID 112680567

IUPAC5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1ncc(Br)c(=O)[nH]1)C2
InChIInChI=1S/C12H16BrN3O/c1-16-8-2-3-9(16)5-7(4-8)11-14-6-10(13)12(17)15-11/h6-9H,2-5H2,1H3,(H,14,15,17)
InChIKeyCHHVTXRNHZWEOV-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.87
Rot. Bonds1

About 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 112680567) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID112680567
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1ncc(Br)c(=O)[nH]1)C2
InChIInChI=1S/C12H16BrN3O/c1-16-8-2-3-9(16)5-7(4-8)11-14-6-10(13)12(17)15-11/h6-9H,2-5H2,1H3,(H,14,15,17)
InChIKeyCHHVTXRNHZWEOV-UHFFFAOYSA-N
XLogP1.87
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923775
5-bromo-2-cycloheptyl-1H-pyrimidin-6-one
CID 66314284
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680552
5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680562
5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680568
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113385067
5-(aminomethyl)-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 113385093
4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 115997684
4-amino-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923762
4-amino-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923763
4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923765
4,5-dimethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923769

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 112680567) is 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is CN1C2CCC1CC(c1ncc(Br)c(=O)[nH]1)C2.
What is the InChIKey of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is CHHVTXRNHZWEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-16-8-2-3-9(16)5-7(4-8)11-14-6-10(13)12(17)15-11/h6-9H,2-5H2,1H3,(H,14,15,17).
What are the key properties of 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 298.18 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 112680567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).