2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene

C11H13N3 — CID 10012691

IUPAC2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene
SMILESC1=C(c2cncnc2)C2CCC(C1)N2
InChIInChI=1S/C11H13N3/c1-3-10(8-5-12-7-13-6-8)11-4-2-9(1)14-11/h3,5-7,9,11,14H,1-2,4H2
InChIKeyDZWBSHFXIBVGAJ-UHFFFAOYSA-N
MW187.25 g/mol
LogP1.38
Rot. Bonds1

About 2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene

2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 10012691) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID10012691
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene
SMILESC1=C(c2cncnc2)C2CCC(C1)N2
InChIInChI=1S/C11H13N3/c1-3-10(8-5-12-7-13-6-8)11-4-2-9(1)14-11/h3,5-7,9,11,14H,1-2,4H2
InChIKeyDZWBSHFXIBVGAJ-UHFFFAOYSA-N
XLogP1.38
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene (CID 10012691) is 2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene is C1=C(c2cncnc2)C2CCC(C1)N2.
What is the InChIKey of 2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is DZWBSHFXIBVGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-3-10(8-5-12-7-13-6-8)11-4-2-9(1)14-11/h3,5-7,9,11,14H,1-2,4H2.
What are the key properties of 2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene?
2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 187.25 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 10012691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).