About [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone
[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone (PubChem CID 140761067) has the molecular formula C22H25N6O3+
and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone.
Molecular Properties
| Compound Name | [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone |
|---|
| PubChem CID | 140761067 |
|---|
| Molecular Formula | C22H25N6O3+ |
|---|
| Molecular Weight | 421.48 g/mol |
|---|
| Exact Mass | 421.20 |
|---|
| IUPAC Name | [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone |
|---|
| SMILES | Cc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2ccccc2-c2n[n+](C)no2)n1 |
|---|
| InChI | InChI=1S/C22H25N6O3/c1-13-10-14(2)24-22(23-13)30-12-15-11-16-8-9-19(15)28(16)21(29)18-7-5-4-6-17(18)20-25-27(3)26-31-20/h4-7,10,15-16,19H,8-9,11-12H2,1-3H3/q+1 |
|---|
| InChIKey | FUNGNHNWVVWHTL-UHFFFAOYSA-N |
|---|
| XLogP | 2.04 |
|---|
| TPSA | 98.12 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 421.48 |
| LogP ≤ 5 | 2.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone?
The IUPAC name of [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone (CID 140761067) is [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone.
What is the SMILES notation for [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone?
The canonical SMILES for [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone is Cc1cc(C)nc(OCC2CC3CCC2N3C(=O)c2ccccc2-c2n[n+](C)no2)n1.
What is the InChIKey of [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone?
The InChIKey is FUNGNHNWVVWHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N6O3/c1-13-10-14(2)24-22(23-13)30-12-15-11-16-8-9-19(15)28(16)21(29)18-7-5-4-6-17(18)20-25-27(3)26-31-20/h4-7,10,15-16,19H,8-9,11-12H2,1-3H3/q+1.
What are the key properties of [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone?
[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone has a molecular weight of 421.48 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(3-methyloxatriazol-3-ium-5-yl)phenyl]methanone is sourced from PubChem (CID 140761067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).