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

C11H14BrN3O2 — CID 114199750

IUPAC4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OC2CC3CCC(C2)N3)c1Br
InChIInChI=1S/C11H14BrN3O2/c12-9-10(16)13-5-14-11(9)17-8-3-6-1-2-7(4-8)15-6/h5-8,15H,1-4H2,(H,13,14,16)
InChIKeyTVOOJZCKDIBNQT-UHFFFAOYSA-N
MW300.16 g/mol
LogP1.19
Rot. Bonds2

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

4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one (PubChem CID 114199750) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one
PubChem CID114199750
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OC2CC3CCC(C2)N3)c1Br
InChIInChI=1S/C11H14BrN3O2/c12-9-10(16)13-5-14-11(9)17-8-3-6-1-2-7(4-8)15-6/h5-8,15H,1-4H2,(H,13,14,16)
InChIKeyTVOOJZCKDIBNQT-UHFFFAOYSA-N
XLogP1.19
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-iodo-1H-pyrimidin-6-one
CID 114199720
5-bromo-4-(2-piperidin-2-ylethoxy)-1H-pyrimidin-6-one
CID 114586377
4-(2-aminocycloheptyl)oxy-5-bromo-1H-pyrimidin-6-one
CID 114586585
5-bromo-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1H-pyrimidin-6-one
CID 137015666

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one (CID 114199750) is 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one is O=c1[nH]cnc(OC2CC3CCC(C2)N3)c1Br.
What is the InChIKey of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one?
The InChIKey is TVOOJZCKDIBNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c12-9-10(16)13-5-14-11(9)17-8-3-6-1-2-7(4-8)15-6/h5-8,15H,1-4H2,(H,13,14,16).
What are the key properties of 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one?
4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one has a molecular weight of 300.16 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]octan-3-yloxy)-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 114199750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).