N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine

C14H22N4 — CID 113388147

IUPACN-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CC3CCC2C3)nc1
InChIInChI=1S/C14H22N4/c1-2-5-15-7-12-8-16-14(17-9-12)18-10-11-3-4-13(18)6-11/h8-9,11,13,15H,2-7,10H2,1H3
InChIKeyUTGXIKZMHXJKSD-UHFFFAOYSA-N
MW246.36 g/mol
LogP1.96
Rot. Bonds5

About N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine

N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 113388147) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine
PubChem CID113388147
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC NameN-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CC3CCC2C3)nc1
InChIInChI=1S/C14H22N4/c1-2-5-15-7-12-8-16-14(17-9-12)18-10-11-3-4-13(18)6-11/h8-9,11,13,15H,2-7,10H2,1H3
InChIKeyUTGXIKZMHXJKSD-UHFFFAOYSA-N
XLogP1.96
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine (CID 113388147) is N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1cnc(N2CC3CCC2C3)nc1.
What is the InChIKey of N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is UTGXIKZMHXJKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-2-5-15-7-12-8-16-14(17-9-12)18-10-11-3-4-13(18)6-11/h8-9,11,13,15H,2-7,10H2,1H3.
What are the key properties of N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 246.36 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 113388147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).