N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine

C12H18N4 — CID 62959807

IUPACN-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccnc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C12H18N4/c1-9-2-5-13-12(14-9)15-11-8-16-6-3-10(11)4-7-16/h2,5,10-11H,3-4,6-8H2,1H3,(H,13,14,15)
InChIKeyUNKZEQRSRVTMHV-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.29
Rot. Bonds2

About N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine

N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 62959807) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID62959807
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC NameN-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccnc(NC2CN3CCC2CC3)n1
InChIInChI=1S/C12H18N4/c1-9-2-5-13-12(14-9)15-11-8-16-6-3-10(11)4-7-16/h2,5,10-11H,3-4,6-8H2,1H3,(H,13,14,15)
InChIKeyUNKZEQRSRVTMHV-UHFFFAOYSA-N
XLogP1.29
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine (CID 62959807) is N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccnc(NC2CN3CCC2CC3)n1.
What is the InChIKey of N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is UNKZEQRSRVTMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-9-2-5-13-12(14-9)15-11-8-16-6-3-10(11)4-7-16/h2,5,10-11H,3-4,6-8H2,1H3,(H,13,14,15).
What are the key properties of N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 218.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpyrimidin-2-yl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 62959807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).