N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C14H22N4O2 — CID 43552190

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ncnc(OC)c1CNC1CN2CCC1CC2
InChIInChI=1S/C14H22N4O2/c1-19-13-11(14(20-2)17-9-16-13)7-15-12-8-18-5-3-10(12)4-6-18/h9-10,12,15H,3-8H2,1-2H3
InChIKeyGETCGCZKLYLZJM-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.68
Rot. Bonds5

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43552190) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43552190
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ncnc(OC)c1CNC1CN2CCC1CC2
InChIInChI=1S/C14H22N4O2/c1-19-13-11(14(20-2)17-9-16-13)7-15-12-8-18-5-3-10(12)4-6-18/h9-10,12,15H,3-8H2,1-2H3
InChIKeyGETCGCZKLYLZJM-UHFFFAOYSA-N
XLogP0.68
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43552190) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1ncnc(OC)c1CNC1CN2CCC1CC2.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is GETCGCZKLYLZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-19-13-11(14(20-2)17-9-16-13)7-15-12-8-18-5-3-10(12)4-6-18/h9-10,12,15H,3-8H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 278.36 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43552190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).