5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

C12H16BrN3O2 — CID 112680562

IUPAC5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1nc(O)c(Br)c(=O)[nH]1)C2
InChIInChI=1S/C12H16BrN3O2/c1-16-7-2-3-8(16)5-6(4-7)10-14-11(17)9(13)12(18)15-10/h6-8H,2-5H2,1H3,(H2,14,15,17,18)
InChIKeyOZHUEYWMDFGVJW-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.58
Rot. Bonds1

About 5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one

5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (PubChem CID 112680562) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
PubChem CID112680562
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
SMILESCN1C2CCC1CC(c1nc(O)c(Br)c(=O)[nH]1)C2
InChIInChI=1S/C12H16BrN3O2/c1-16-7-2-3-8(16)5-6(4-7)10-14-11(17)9(13)12(18)15-10/h6-8H,2-5H2,1H3,(H2,14,15,17,18)
InChIKeyOZHUEYWMDFGVJW-UHFFFAOYSA-N
XLogP1.58
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-5-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680559
5-ethyl-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680560
4-hydroxy-5-iodo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680563
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 112680567
4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 115997684
4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-propyl-1H-pyrimidin-6-one
CID 115997685
4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 115997686
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
5-bromo-4-ethyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136923777
5-bromo-4-methyl-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one
CID 136995918
5-bromo-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-propyl-1H-pyrimidin-6-one
CID 136995919

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one (CID 112680562) is 5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is CN1C2CCC1CC(c1nc(O)c(Br)c(=O)[nH]1)C2.
What is the InChIKey of 5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is OZHUEYWMDFGVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-16-7-2-3-8(16)5-6(4-7)10-14-11(17)9(13)12(18)15-10/h6-8H,2-5H2,1H3,(H2,14,15,17,18).
What are the key properties of 5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 314.18 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 112680562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).