2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane

C15H20Cl2N4 — CID 115926420

IUPAC2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
SMILESClc1nc(C2CN3CCN2CC3)nc(Cl)c1C1CCCC1
InChIInChI=1S/C15H20Cl2N4/c16-13-12(10-3-1-2-4-10)14(17)19-15(18-13)11-9-20-5-7-21(11)8-6-20/h10-11H,1-9H2
InChIKeyNFCJEKLBIIPWNU-UHFFFAOYSA-N
MW327.26 g/mol
LogP3.11
Rot. Bonds2

About 2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane

2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane (PubChem CID 115926420) has the molecular formula C15H20Cl2N4 and a molecular weight of 327.26 g/mol. Its IUPAC name is 2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
PubChem CID115926420
Molecular FormulaC15H20Cl2N4
Molecular Weight327.26 g/mol
Exact Mass326.11
IUPAC Name2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
SMILESClc1nc(C2CN3CCN2CC3)nc(Cl)c1C1CCCC1
InChIInChI=1S/C15H20Cl2N4/c16-13-12(10-3-1-2-4-10)14(17)19-15(18-13)11-9-20-5-7-21(11)8-6-20/h10-11H,1-9H2
InChIKeyNFCJEKLBIIPWNU-UHFFFAOYSA-N
XLogP3.11
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane (CID 115926420) is 2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane is Clc1nc(C2CN3CCN2CC3)nc(Cl)c1C1CCCC1.
What is the InChIKey of 2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The InChIKey is NFCJEKLBIIPWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N4/c16-13-12(10-3-1-2-4-10)14(17)19-15(18-13)11-9-20-5-7-21(11)8-6-20/h10-11H,1-9H2.
What are the key properties of 2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane has a molecular weight of 327.26 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dichloro-5-cyclopentylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 115926420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).