2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one

C10H13IN4O — CID 79969557

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CN3CCN2CC3)ncc1I
InChIInChI=1S/C10H13IN4O/c11-7-5-12-9(13-10(7)16)8-6-14-1-3-15(8)4-2-14/h5,8H,1-4,6H2,(H,12,13,16)
InChIKeyZVGAFUBGYYOGJF-UHFFFAOYSA-N
MW332.15 g/mol
LogP0.05
Rot. Bonds1

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 79969557) has the molecular formula C10H13IN4O and a molecular weight of 332.15 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID79969557
Molecular FormulaC10H13IN4O
Molecular Weight332.15 g/mol
Exact Mass332.01
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CN3CCN2CC3)ncc1I
InChIInChI=1S/C10H13IN4O/c11-7-5-12-9(13-10(7)16)8-6-14-1-3-15(8)4-2-14/h5,8H,1-4,6H2,(H,12,13,16)
InChIKeyZVGAFUBGYYOGJF-UHFFFAOYSA-N
XLogP0.05
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one (CID 79969557) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]c(C2CN3CCN2CC3)ncc1I.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is ZVGAFUBGYYOGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN4O/c11-7-5-12-9(13-10(7)16)8-6-14-1-3-15(8)4-2-14/h5,8H,1-4,6H2,(H,12,13,16).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 332.15 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 79969557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).