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

C11H14BrN3O2 — CID 137015666

IUPAC5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2C3CCC2CC(O)C3)c1Br
InChIInChI=1S/C11H14BrN3O2/c12-9-10(13-5-14-11(9)17)15-6-1-2-7(15)4-8(16)3-6/h5-8,16H,1-4H2,(H,13,14,17)
InChIKeyKTYZNNVFRLACNL-UHFFFAOYSA-N
MW300.16 g/mol
LogP1.02
Rot. Bonds1

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

5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one (PubChem CID 137015666) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
PubChem CID137015666
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2C3CCC2CC(O)C3)c1Br
InChIInChI=1S/C11H14BrN3O2/c12-9-10(13-5-14-11(9)17)15-6-1-2-7(15)4-8(16)3-6/h5-8,16H,1-4H2,(H,13,14,17)
InChIKeyKTYZNNVFRLACNL-UHFFFAOYSA-N
XLogP1.02
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one (CID 137015666) is 5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2C3CCC2CC(O)C3)c1Br.
What is the InChIKey of 5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
The InChIKey is KTYZNNVFRLACNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c12-9-10(13-5-14-11(9)17)15-6-1-2-7(15)4-8(16)3-6/h5-8,16H,1-4H2,(H,13,14,17).
What are the key properties of 5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one?
5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one has a molecular weight of 300.16 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137015666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).