N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine

C13H19ClN4 — CID 63729919

IUPACN-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1nc(Cl)c(C)c(NC2CN3CCC2CC3)n1
InChIInChI=1S/C13H19ClN4/c1-8-12(14)15-9(2)16-13(8)17-11-7-18-5-3-10(11)4-6-18/h10-11H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyNDCPNWHABPQOHO-UHFFFAOYSA-N
MW266.78 g/mol
LogP2.25
Rot. Bonds2

About N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine

N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 63729919) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID63729919
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC NameN-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1nc(Cl)c(C)c(NC2CN3CCC2CC3)n1
InChIInChI=1S/C13H19ClN4/c1-8-12(14)15-9(2)16-13(8)17-11-7-18-5-3-10(11)4-6-18/h10-11H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyNDCPNWHABPQOHO-UHFFFAOYSA-N
XLogP2.25
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine 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 N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine (CID 63729919) is N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine is Cc1nc(Cl)c(C)c(NC2CN3CCC2CC3)n1.
What is the InChIKey of N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is NDCPNWHABPQOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4/c1-8-12(14)15-9(2)16-13(8)17-11-7-18-5-3-10(11)4-6-18/h10-11H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 266.78 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,5-dimethylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 63729919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).