2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide

C13H19N4O2+ — CID 87438004

IUPAC2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide
SMILESO=C(C[N+]12CCC(CC1)C(O)C2)Nc1ccncn1
InChIInChI=1S/C13H18N4O2/c18-11-7-17(5-2-10(11)3-6-17)8-13(19)16-12-1-4-14-9-15-12/h1,4,9-11,18H,2-3,5-8H2/p+1
InChIKeyXOZMXUPLKJRIAA-UHFFFAOYSA-O
MW263.32 g/mol
LogP0.02
Rot. Bonds3

About 2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide

2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide (PubChem CID 87438004) has the molecular formula C13H19N4O2+ and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide.

Molecular Properties

Compound Name2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide
PubChem CID87438004
Molecular FormulaC13H19N4O2+
Molecular Weight263.32 g/mol
Exact Mass263.15
IUPAC Name2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide
SMILESO=C(C[N+]12CCC(CC1)C(O)C2)Nc1ccncn1
InChIInChI=1S/C13H18N4O2/c18-11-7-17(5-2-10(11)3-6-17)8-13(19)16-12-1-4-14-9-15-12/h1,4,9-11,18H,2-3,5-8H2/p+1
InChIKeyXOZMXUPLKJRIAA-UHFFFAOYSA-O
XLogP0.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-pyrazin-2-ylacetamide
CID 86627864
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 9-hydroxyfluorene-9-carboxylate bromide
CID 11534076
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carboxylate bromide
CID 87438118
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate
CID 11642553
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide
CID 11548406
[1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-(furan-3-yl)-2-hydroxyacetate bromide
CID 87437625
2-[(3R)-3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide bromide
CID 86627859
N-pyrimidin-4-ylbutanamide
CID 130272746
2-methoxy-N-pyrimidin-4-ylacetamide
CID 110460486
N-pyrimidin-4-ylacetamide;hydrochloride
CID 126797028
[1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73046138
[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-dicyclopentyl-2-hydroxyacetate
CID 87437809

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide?
The IUPAC name of 2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide (CID 87438004) is 2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide.
What is the SMILES notation for 2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide?
The canonical SMILES for 2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide is O=C(C[N+]12CCC(CC1)C(O)C2)Nc1ccncn1.
What is the InChIKey of 2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide?
The InChIKey is XOZMXUPLKJRIAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N4O2/c18-11-7-17(5-2-10(11)3-6-17)8-13(19)16-12-1-4-14-9-15-12/h1,4,9-11,18H,2-3,5-8H2/p+1.
What are the key properties of 2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide?
2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide has a molecular weight of 263.32 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-1-azoniabicyclo[2.2.2]octan-1-yl)-N-pyrimidin-4-ylacetamide is sourced from PubChem (CID 87438004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).