7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene

C12H15N3 — CID 57485620

IUPAC7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene
SMILESC1=C(c2cncnc2)CC2CNCC1C2
InChIInChI=1S/C12H15N3/c1-9-2-11(3-10(1)5-13-4-9)12-6-14-8-15-7-12/h2,6-10,13H,1,3-5H2
InChIKeyBOLXMIIYJAOMEO-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.49
Rot. Bonds1

About 7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene

7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene (PubChem CID 57485620) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene
PubChem CID57485620
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene
SMILESC1=C(c2cncnc2)CC2CNCC1C2
InChIInChI=1S/C12H15N3/c1-9-2-11(3-10(1)5-13-4-9)12-6-14-8-15-7-12/h2,6-10,13H,1,3-5H2
InChIKeyBOLXMIIYJAOMEO-UHFFFAOYSA-N
XLogP1.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene (CID 57485620) is 7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene is C1=C(c2cncnc2)CC2CNCC1C2.
What is the InChIKey of 7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is BOLXMIIYJAOMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-9-2-11(3-10(1)5-13-4-9)12-6-14-8-15-7-12/h2,6-10,13H,1,3-5H2.
What are the key properties of 7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene?
7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 201.27 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyrimidin-5-yl-3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 57485620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).