About N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide
N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide (PubChem CID 134514317) has the molecular formula C21H28N6O3
and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide.
Molecular Properties
| Compound Name | N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide |
|---|
| PubChem CID | 134514317 |
|---|
| Molecular Formula | C21H28N6O3 |
|---|
| Molecular Weight | 412.49 g/mol |
|---|
| Exact Mass | 412.22 |
|---|
| IUPAC Name | N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide |
|---|
| SMILES | COCCOc1ncc(NN=O)c(NCc2ccc(CN3C4CCC3CC4)cc2)n1 |
|---|
| InChI | InChI=1S/C21H28N6O3/c1-29-10-11-30-21-23-13-19(25-26-28)20(24-21)22-12-15-2-4-16(5-3-15)14-27-17-6-7-18(27)9-8-17/h2-5,13,17-18H,6-12,14H2,1H3,(H,25,28)(H,22,23,24) |
|---|
| InChIKey | REMRZNZHWQZIFU-UHFFFAOYSA-N |
|---|
| XLogP | 3.33 |
|---|
| TPSA | 100.97 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 412.49 |
| LogP ≤ 5 | 3.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide 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 N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide?
The IUPAC name of N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide (CID 134514317) is N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide.
What is the SMILES notation for N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide?
The canonical SMILES for N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide is COCCOc1ncc(NN=O)c(NCc2ccc(CN3C4CCC3CC4)cc2)n1.
What is the InChIKey of N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide?
The InChIKey is REMRZNZHWQZIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-29-10-11-30-21-23-13-19(25-26-28)20(24-21)22-12-15-2-4-16(5-3-15)14-27-17-6-7-18(27)9-8-17/h2-5,13,17-18H,6-12,14H2,1H3,(H,25,28)(H,22,23,24).
What are the key properties of N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide?
N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide has a molecular weight of 412.49 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)phenyl]methylamino]-2-(2-methoxyethoxy)pyrimidin-5-yl]nitrous amide is sourced from PubChem (CID 134514317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).