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

C13H18Cl2N4 — CID 79969562

IUPAC2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
SMILESCC(C)c1c(Cl)nc(C2CN3CCN2CC3)nc1Cl
InChIInChI=1S/C13H18Cl2N4/c1-8(2)10-11(14)16-13(17-12(10)15)9-7-18-3-5-19(9)6-4-18/h8-9H,3-7H2,1-2H3
InChIKeyYIBKZLJTFGXLKA-UHFFFAOYSA-N
MW301.22 g/mol
LogP2.58
Rot. Bonds2

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

2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane (PubChem CID 79969562) has the molecular formula C13H18Cl2N4 and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
PubChem CID79969562
Molecular FormulaC13H18Cl2N4
Molecular Weight301.22 g/mol
Exact Mass300.09
IUPAC Name2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
SMILESCC(C)c1c(Cl)nc(C2CN3CCN2CC3)nc1Cl
InChIInChI=1S/C13H18Cl2N4/c1-8(2)10-11(14)16-13(17-12(10)15)9-7-18-3-5-19(9)6-4-18/h8-9H,3-7H2,1-2H3
InChIKeyYIBKZLJTFGXLKA-UHFFFAOYSA-N
XLogP2.58
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.58
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-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The IUPAC name of 2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane (CID 79969562) is 2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The canonical SMILES for 2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane is CC(C)c1c(Cl)nc(C2CN3CCN2CC3)nc1Cl.
What is the InChIKey of 2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
The InChIKey is YIBKZLJTFGXLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4/c1-8(2)10-11(14)16-13(17-12(10)15)9-7-18-3-5-19(9)6-4-18/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane?
2-(4,6-dichloro-5-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane has a molecular weight of 301.22 g/mol, XLogP of 2.58, 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-propan-2-ylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 79969562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).