About 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine
1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine (PubChem CID 161081920) has the molecular formula C39H48N16
and a molecular weight of 740.93 g/mol. Its IUPAC name is 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine.
Molecular Properties
| Compound Name | 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine |
|---|
| PubChem CID | 161081920 |
|---|
| Molecular Formula | C39H48N16 |
|---|
| Molecular Weight | 740.93 g/mol |
|---|
| Exact Mass | 740.42 |
|---|
| IUPAC Name | 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine |
|---|
| SMILES | Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cncnc1.Cc1ncccn1.Cn1nnnn1 |
|---|
| InChI | InChI=1S/3C6H7N.4C5H6N2.CH3N5/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-6-4-2-3-5-6/h3*2-5H,1H3;4*2-4H,1H3;1H3 |
|---|
| InChIKey | UGAHCBZBDGWKRF-UHFFFAOYSA-N |
|---|
| XLogP | 5.92 |
|---|
| TPSA | 198.28 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 16 |
|---|
| Rotatable Bonds | |
|---|
| Heavy Atoms | 55 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 740.93 |
| LogP ≤ 5 | 5.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
Analyze 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine 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 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
The IUPAC name of 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine (CID 161081920) is 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine.
What is the SMILES notation for 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
The canonical SMILES for 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine is Cc1ccccn1.Cc1cccnc1.Cc1ccncc1.Cc1ccncn1.Cc1ccnnc1.Cc1cncnc1.Cc1ncccn1.Cn1nnnn1.
What is the InChIKey of 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
The InChIKey is UGAHCBZBDGWKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H7N.4C5H6N2.CH3N5/c1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;1-5-2-6-4-7-3-5;1-5-2-3-6-4-7-5;1-5-2-3-6-7-4-5;1-5-6-3-2-4-7-5;1-6-4-2-3-5-6/h3*2-5H,1H3;4*2-4H,1H3;1H3.
What are the key properties of 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine?
1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine has a molecular weight of 740.93 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpentazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine is sourced from PubChem (CID 161081920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).