2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

C13H18N4O2 — CID 136696249

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CN3CCN2CC3)nc2c1COCC2
InChIInChI=1S/C13H18N4O2/c18-13-9-8-19-6-1-10(9)14-12(15-13)11-7-16-2-4-17(11)5-3-16/h11H,1-8H2,(H,14,15,18)
InChIKeyBQXGVQVFOHVYBY-UHFFFAOYSA-N
MW262.31 g/mol
LogP-0.49
Rot. Bonds1

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (PubChem CID 136696249) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
PubChem CID136696249
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CN3CCN2CC3)nc2c1COCC2
InChIInChI=1S/C13H18N4O2/c18-13-9-8-19-6-1-10(9)14-12(15-13)11-7-16-2-4-17(11)5-3-16/h11H,1-8H2,(H,14,15,18)
InChIKeyBQXGVQVFOHVYBY-UHFFFAOYSA-N
XLogP-0.49
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one (CID 136696249) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CN3CCN2CC3)nc2c1COCC2.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
The InChIKey is BQXGVQVFOHVYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c18-13-9-8-19-6-1-10(9)14-12(15-13)11-7-16-2-4-17(11)5-3-16/h11H,1-8H2,(H,14,15,18).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one has a molecular weight of 262.31 g/mol, XLogP of -0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136696249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).