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

C13H18Cl2N4 — CID 79969423

IUPAC2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
SMILESCCCc1c(Cl)nc(C2CN3CCN2CC3)nc1Cl
InChIInChI=1S/C13H18Cl2N4/c1-2-3-9-11(14)16-13(17-12(9)15)10-8-18-4-6-19(10)7-5-18/h10H,2-8H2,1H3
InChIKeyQFDHOXHVXZSRGU-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.41
Rot. Bonds3

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

2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane (PubChem CID 79969423) has the molecular formula C13H18Cl2N4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
PubChem CID79969423
Molecular FormulaC13H18Cl2N4
Molecular Weight301.22 g/mol
Exact Mass300.09
IUPAC Name2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
SMILESCCCc1c(Cl)nc(C2CN3CCN2CC3)nc1Cl
InChIInChI=1S/C13H18Cl2N4/c1-2-3-9-11(14)16-13(17-12(9)15)10-8-18-4-6-19(10)7-5-18/h10H,2-8H2,1H3
InChIKeyQFDHOXHVXZSRGU-UHFFFAOYSA-N
XLogP2.41
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.41
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-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane (CID 79969423) is 2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane is CCCc1c(Cl)nc(C2CN3CCN2CC3)nc1Cl.
What is the InChIKey of 2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The InChIKey is QFDHOXHVXZSRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4/c1-2-3-9-11(14)16-13(17-12(9)15)10-8-18-4-6-19(10)7-5-18/h10H,2-8H2,1H3.
What are the key properties of 2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
2-(4,6-dichloro-5-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane has a molecular weight of 301.22 g/mol, XLogP of 2.41, 3 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-propylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 79969423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).