N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine

C16H25N5 — CID 43728865

IUPACN-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cnc(N2CCCC(NC3CN4CCC3CC4)C2)nc1
InChIInChI=1S/C16H25N5/c1-3-14(11-21(8-1)16-17-6-2-7-18-16)19-15-12-20-9-4-13(15)5-10-20/h2,6-7,13-15,19H,1,3-5,8-12H2
InChIKeyBMOSNGZIEKPXGR-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.13
Rot. Bonds3

About N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine

N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43728865) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43728865
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC NameN-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESc1cnc(N2CCCC(NC3CN4CCC3CC4)C2)nc1
InChIInChI=1S/C16H25N5/c1-3-14(11-21(8-1)16-17-6-2-7-18-16)19-15-12-20-9-4-13(15)5-10-20/h2,6-7,13-15,19H,1,3-5,8-12H2
InChIKeyBMOSNGZIEKPXGR-UHFFFAOYSA-N
XLogP1.13
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43728865) is N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine is c1cnc(N2CCCC(NC3CN4CCC3CC4)C2)nc1.
What is the InChIKey of N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is BMOSNGZIEKPXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-3-14(11-21(8-1)16-17-6-2-7-18-16)19-15-12-20-9-4-13(15)5-10-20/h2,6-7,13-15,19H,1,3-5,8-12H2.
What are the key properties of N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 287.41 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-pyrimidin-2-ylpiperidin-3-yl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43728865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).