2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

C18H24N6O — CID 72876383

IUPAC2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H24N6O/c1-2-16-19-8-9-22(16)13-17(25)24-11-14-4-5-15(24)12-23(10-14)18-20-6-3-7-21-18/h3,6-9,14-15H,2,4-5,10-13H2,1H3/t14-,15+/m0/s1
InChIKeyNQWWDTQIMRJQKJ-LSDHHAIUSA-N
MW340.43 g/mol
LogP1.36
Rot. Bonds4

About 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone

2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (PubChem CID 72876383) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.

Molecular Properties

Compound Name2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
PubChem CID72876383
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
SMILESCCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C18H24N6O/c1-2-16-19-8-9-22(16)13-17(25)24-11-14-4-5-15(24)12-23(10-14)18-20-6-3-7-21-18/h3,6-9,14-15H,2,4-5,10-13H2,1H3/t14-,15+/m0/s1
InChIKeyNQWWDTQIMRJQKJ-LSDHHAIUSA-N
XLogP1.36
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The IUPAC name of 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone (CID 72876383) is 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone.
What is the SMILES notation for 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The canonical SMILES for 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
The InChIKey is NQWWDTQIMRJQKJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24N6O/c1-2-16-19-8-9-22(16)13-17(25)24-11-14-4-5-15(24)12-23(10-14)18-20-6-3-7-21-18/h3,6-9,14-15H,2,4-5,10-13H2,1H3/t14-,15+/m0/s1.
What are the key properties of 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone?
2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone has a molecular weight of 340.43 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone is sourced from PubChem (CID 72876383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).