2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane

C10H13ClN4 — CID 79970443

IUPAC2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
SMILESClc1ccnc(C2CN3CCN2CC3)n1
InChIInChI=1S/C10H13ClN4/c11-9-1-2-12-10(13-9)8-7-14-3-5-15(8)6-4-14/h1-2,8H,3-7H2
InChIKeyWBRSNXVERFPYDK-UHFFFAOYSA-N
MW224.69 g/mol
LogP0.80
Rot. Bonds1

About 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane

2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane (PubChem CID 79970443) has the molecular formula C10H13ClN4 and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
PubChem CID79970443
Molecular FormulaC10H13ClN4
Molecular Weight224.69 g/mol
Exact Mass224.08
IUPAC Name2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
SMILESClc1ccnc(C2CN3CCN2CC3)n1
InChIInChI=1S/C10H13ClN4/c11-9-1-2-12-10(13-9)8-7-14-3-5-15(8)6-4-14/h1-2,8H,3-7H2
InChIKeyWBRSNXVERFPYDK-UHFFFAOYSA-N
XLogP0.80
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane (CID 79970443) is 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane is Clc1ccnc(C2CN3CCN2CC3)n1.
What is the InChIKey of 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The InChIKey is WBRSNXVERFPYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4/c11-9-1-2-12-10(13-9)8-7-14-3-5-15(8)6-4-14/h1-2,8H,3-7H2.
What are the key properties of 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane has a molecular weight of 224.69 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 79970443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).