6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione

C11H16N4O2 — CID 43200218

IUPAC6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione
SMILESNc1cc(=O)[nH]c(=O)n1C1CN2CCC1CC2
InChIInChI=1S/C11H16N4O2/c12-9-5-10(16)13-11(17)15(9)8-6-14-3-1-7(8)2-4-14/h5,7-8H,1-4,6,12H2,(H,13,16,17)
InChIKeyJCAIFVGVEOWIFV-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.61
Rot. Bonds1

About 6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione

6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione (PubChem CID 43200218) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione
PubChem CID43200218
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione
SMILESNc1cc(=O)[nH]c(=O)n1C1CN2CCC1CC2
InChIInChI=1S/C11H16N4O2/c12-9-5-10(16)13-11(17)15(9)8-6-14-3-1-7(8)2-4-14/h5,7-8H,1-4,6,12H2,(H,13,16,17)
InChIKeyJCAIFVGVEOWIFV-UHFFFAOYSA-N
XLogP-0.61
TPSA84.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione (CID 43200218) is 6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione is Nc1cc(=O)[nH]c(=O)n1C1CN2CCC1CC2.
What is the InChIKey of 6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione?
The InChIKey is JCAIFVGVEOWIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c12-9-5-10(16)13-11(17)15(9)8-6-14-3-1-7(8)2-4-14/h5,7-8H,1-4,6,12H2,(H,13,16,17).
What are the key properties of 6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione?
6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione has a molecular weight of 236.27 g/mol, XLogP of -0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(1-azabicyclo[2.2.2]octan-3-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 43200218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).