N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C13H18Cl2N4 — CID 155715390

IUPACN-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(Nc1nc(Cl)cc(Cl)n1)C2
InChIInChI=1S/C13H18Cl2N4/c1-19-9-3-2-4-10(19)6-8(5-9)16-13-17-11(14)7-12(15)18-13/h7-10H,2-6H2,1H3,(H,16,17,18)
InChIKeyVAXLLLWDTRETNF-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.21
Rot. Bonds2

About N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 155715390) has the molecular formula C13H18Cl2N4 and a molecular weight of 301.22 g/mol. Its IUPAC name is N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID155715390
Molecular FormulaC13H18Cl2N4
Molecular Weight301.22 g/mol
Exact Mass300.09
IUPAC NameN-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(Nc1nc(Cl)cc(Cl)n1)C2
InChIInChI=1S/C13H18Cl2N4/c1-19-9-3-2-4-10(19)6-8(5-9)16-13-17-11(14)7-12(15)18-13/h7-10H,2-6H2,1H3,(H,16,17,18)
InChIKeyVAXLLLWDTRETNF-UHFFFAOYSA-N
XLogP3.21
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 155715390) is N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CN1C2CCCC1CC(Nc1nc(Cl)cc(Cl)n1)C2.
What is the InChIKey of N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is VAXLLLWDTRETNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4/c1-19-9-3-2-4-10(19)6-8(5-9)16-13-17-11(14)7-12(15)18-13/h7-10H,2-6H2,1H3,(H,16,17,18).
What are the key properties of N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 301.22 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 155715390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).