2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone

C11H12ClN3O — CID 71862000

IUPAC2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone
SMILESO=C(c1ncncc1Cl)N1CC2CCC1C2
InChIInChI=1S/C11H12ClN3O/c12-9-4-13-6-14-10(9)11(16)15-5-7-1-2-8(15)3-7/h4,6-8H,1-3,5H2
InChIKeyYTSDIVHZVXTVCE-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.75
Rot. Bonds1

About 2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone

2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone (PubChem CID 71862000) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone
PubChem CID71862000
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone
SMILESO=C(c1ncncc1Cl)N1CC2CCC1C2
InChIInChI=1S/C11H12ClN3O/c12-9-4-13-6-14-10(9)11(16)15-5-7-1-2-8(15)3-7/h4,6-8H,1-3,5H2
InChIKeyYTSDIVHZVXTVCE-UHFFFAOYSA-N
XLogP1.75
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone (CID 71862000) is 2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone is O=C(c1ncncc1Cl)N1CC2CCC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone?
The InChIKey is YTSDIVHZVXTVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c12-9-4-13-6-14-10(9)11(16)15-5-7-1-2-8(15)3-7/h4,6-8H,1-3,5H2.
What are the key properties of 2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone?
2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone has a molecular weight of 237.69 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-2-yl-(5-chloropyrimidin-4-yl)methanone is sourced from PubChem (CID 71862000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).