4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one

C11H16N4O — CID 136956002

IUPAC4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NC2CN3CCC2CC3)nc[nH]1
InChIInChI=1S/C11H16N4O/c16-11-5-10(12-7-13-11)14-9-6-15-3-1-8(9)2-4-15/h5,7-9H,1-4,6H2,(H2,12,13,14,16)
InChIKeyASJANTJKHFDFJV-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.28
Rot. Bonds2

About 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one

4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136956002) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136956002
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NC2CN3CCC2CC3)nc[nH]1
InChIInChI=1S/C11H16N4O/c16-11-5-10(12-7-13-11)14-9-6-15-3-1-8(9)2-4-15/h5,7-9H,1-4,6H2,(H2,12,13,14,16)
InChIKeyASJANTJKHFDFJV-UHFFFAOYSA-N
XLogP0.28
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one (CID 136956002) is 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one is O=c1cc(NC2CN3CCC2CC3)nc[nH]1.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is ASJANTJKHFDFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c16-11-5-10(12-7-13-11)14-9-6-15-3-1-8(9)2-4-15/h5,7-9H,1-4,6H2,(H2,12,13,14,16).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one?
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 220.28 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).