N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine

C15H25N5 — CID 79973860

IUPACN-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccnc(C2CN3CCN2CC3)n1
InChIInChI=1S/C15H25N5/c1-12(2)9-16-10-13-3-4-17-15(18-13)14-11-19-5-7-20(14)8-6-19/h3-4,12,14,16H,5-11H2,1-2H3
InChIKeyNPOAQMDJGBFQAY-UHFFFAOYSA-N
MW275.40 g/mol
LogP0.89
Rot. Bonds5

About N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine

N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 79973860) has the molecular formula C15H25N5 and a molecular weight of 275.40 g/mol. Its IUPAC name is N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID79973860
Molecular FormulaC15H25N5
Molecular Weight275.40 g/mol
Exact Mass275.21
IUPAC NameN-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccnc(C2CN3CCN2CC3)n1
InChIInChI=1S/C15H25N5/c1-12(2)9-16-10-13-3-4-17-15(18-13)14-11-19-5-7-20(14)8-6-19/h3-4,12,14,16H,5-11H2,1-2H3
InChIKeyNPOAQMDJGBFQAY-UHFFFAOYSA-N
XLogP0.89
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine (CID 79973860) is N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccnc(C2CN3CCN2CC3)n1.
What is the InChIKey of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is NPOAQMDJGBFQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5/c1-12(2)9-16-10-13-3-4-17-15(18-13)14-11-19-5-7-20(14)8-6-19/h3-4,12,14,16H,5-11H2,1-2H3.
What are the key properties of N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine?
N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 275.40 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,4-diazabicyclo[2.2.2]octan-2-yl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79973860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).