1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

C11H11N3 — CID 129091758

IUPAC1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESC(#CC12CNCC1C2)c1ncccn1
InChIInChI=1S/C11H11N3/c1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11/h1,4-5,9,12H,6-8H2
InChIKeyRPZHPWURURGYOD-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.44
Rot. Bonds

About 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane

1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 129091758) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
PubChem CID129091758
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane
SMILESC(#CC12CNCC1C2)c1ncccn1
InChIInChI=1S/C11H11N3/c1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11/h1,4-5,9,12H,6-8H2
InChIKeyRPZHPWURURGYOD-UHFFFAOYSA-N
XLogP0.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane (CID 129091758) is 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is C(#CC12CNCC1C2)c1ncccn1.
What is the InChIKey of 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is RPZHPWURURGYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-4-13-10(14-5-1)2-3-11-6-9(11)7-12-8-11/h1,4-5,9,12H,6-8H2.
What are the key properties of 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane?
1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 185.23 g/mol, XLogP of 0.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrimidin-2-ylethynyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 129091758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).