2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine

C13H21N5 — CID 79974859

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine
SMILESCCc1c(C)nc(C2CN3CCN2CC3)nc1N
InChIInChI=1S/C13H21N5/c1-3-10-9(2)15-13(16-12(10)14)11-8-17-4-6-18(11)7-5-17/h11H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeyPJHMXVAPDIQHIV-UHFFFAOYSA-N
MW247.35 g/mol
LogP0.60
Rot. Bonds2

About 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine

2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine (PubChem CID 79974859) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine
PubChem CID79974859
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine
SMILESCCc1c(C)nc(C2CN3CCN2CC3)nc1N
InChIInChI=1S/C13H21N5/c1-3-10-9(2)15-13(16-12(10)14)11-8-17-4-6-18(11)7-5-17/h11H,3-8H2,1-2H3,(H2,14,15,16)
InChIKeyPJHMXVAPDIQHIV-UHFFFAOYSA-N
XLogP0.60
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine (CID 79974859) is 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine is CCc1c(C)nc(C2CN3CCN2CC3)nc1N.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine?
The InChIKey is PJHMXVAPDIQHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-3-10-9(2)15-13(16-12(10)14)11-8-17-4-6-18(11)7-5-17/h11H,3-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine?
2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine has a molecular weight of 247.35 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-5-ethyl-6-methylpyrimidin-4-amine is sourced from PubChem (CID 79974859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).