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

C10H14N4O — CID 79970436

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(C2CN3CCN2CC3)[nH]1
InChIInChI=1S/C10H14N4O/c15-9-1-2-11-10(12-9)8-7-13-3-5-14(8)6-4-13/h1-2,8H,3-7H2,(H,11,12,15)
InChIKeyLWLOHPVXAJZERR-UHFFFAOYSA-N
MW206.25 g/mol
LogP-0.56
Rot. Bonds1

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

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one (PubChem CID 79970436) has the molecular formula C10H14N4O and a molecular weight of 206.25 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one
PubChem CID79970436
Molecular FormulaC10H14N4O
Molecular Weight206.25 g/mol
Exact Mass206.12
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(C2CN3CCN2CC3)[nH]1
InChIInChI=1S/C10H14N4O/c15-9-1-2-11-10(12-9)8-7-13-3-5-14(8)6-4-13/h1-2,8H,3-7H2,(H,11,12,15)
InChIKeyLWLOHPVXAJZERR-UHFFFAOYSA-N
XLogP-0.56
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one (CID 79970436) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one is O=c1ccnc(C2CN3CCN2CC3)[nH]1.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one?
The InChIKey is LWLOHPVXAJZERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O/c15-9-1-2-11-10(12-9)8-7-13-3-5-14(8)6-4-13/h1-2,8H,3-7H2,(H,11,12,15).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-1H-pyrimidin-6-one has a molecular weight of 206.25 g/mol, XLogP of -0.56, 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)-1H-pyrimidin-6-one is sourced from PubChem (CID 79970436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).