1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol

C13H20N4O — CID 79974195

IUPAC1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(C2CN3CCN2CC3)ncc1C(C)O
InChIInChI=1S/C13H20N4O/c1-9-11(10(2)18)7-14-13(15-9)12-8-16-3-5-17(12)6-4-16/h7,10,12,18H,3-6,8H2,1-2H3
InChIKeyCUNAMRBQCAZULE-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.51
Rot. Bonds2

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

1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol (PubChem CID 79974195) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol
PubChem CID79974195
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol
SMILESCc1nc(C2CN3CCN2CC3)ncc1C(C)O
InChIInChI=1S/C13H20N4O/c1-9-11(10(2)18)7-14-13(15-9)12-8-16-3-5-17(12)6-4-16/h7,10,12,18H,3-6,8H2,1-2H3
InChIKeyCUNAMRBQCAZULE-UHFFFAOYSA-N
XLogP0.51
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol?
The IUPAC name of 1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol (CID 79974195) is 1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol.
What is the SMILES notation for 1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol?
The canonical SMILES for 1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol is Cc1nc(C2CN3CCN2CC3)ncc1C(C)O.
What is the InChIKey of 1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol?
The InChIKey is CUNAMRBQCAZULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-9-11(10(2)18)7-14-13(15-9)12-8-16-3-5-17(12)6-4-16/h7,10,12,18H,3-6,8H2,1-2H3.
What are the key properties of 1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol?
1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol has a molecular weight of 248.33 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)-4-methylpyrimidin-5-yl]ethanol is sourced from PubChem (CID 79974195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).