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

C12H16Cl2N4 — CID 79969290

IUPAC2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
SMILESCCc1c(Cl)nc(C2CN3CCN2CC3)nc1Cl
InChIInChI=1S/C12H16Cl2N4/c1-2-8-10(13)15-12(16-11(8)14)9-7-17-3-5-18(9)6-4-17/h9H,2-7H2,1H3
InChIKeyCMGLRTJSSSGZPV-UHFFFAOYSA-N
MW287.19 g/mol
LogP2.02
Rot. Bonds2

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

2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane (PubChem CID 79969290) has the molecular formula C12H16Cl2N4 and a molecular weight of 287.19 g/mol. Its IUPAC name is 2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
PubChem CID79969290
Molecular FormulaC12H16Cl2N4
Molecular Weight287.19 g/mol
Exact Mass286.08
IUPAC Name2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
SMILESCCc1c(Cl)nc(C2CN3CCN2CC3)nc1Cl
InChIInChI=1S/C12H16Cl2N4/c1-2-8-10(13)15-12(16-11(8)14)9-7-17-3-5-18(9)6-4-17/h9H,2-7H2,1H3
InChIKeyCMGLRTJSSSGZPV-UHFFFAOYSA-N
XLogP2.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 52.02
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-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane (CID 79969290) is 2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane is CCc1c(Cl)nc(C2CN3CCN2CC3)nc1Cl.
What is the InChIKey of 2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The InChIKey is CMGLRTJSSSGZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N4/c1-2-8-10(13)15-12(16-11(8)14)9-7-17-3-5-18(9)6-4-17/h9H,2-7H2,1H3.
What are the key properties of 2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane has a molecular weight of 287.19 g/mol, XLogP of 2.02, 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-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 79969290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).