About 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (PubChem CID 123797076) has the molecular formula C26H32N8O2
and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.
Molecular Properties
| Compound Name | 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one |
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| PubChem CID | 123797076 |
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| Molecular Formula | C26H32N8O2 |
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| Molecular Weight | 488.60 g/mol |
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| Exact Mass | 488.26 |
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| IUPAC Name | 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one |
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| SMILES | [C-]#[N+]CC1CCN(c2nc(Nc3ccc(OCCC4CCNCC4)cc3)c3c(=O)[nH]ncc3n2)CC1 |
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| InChI | InChI=1S/C26H32N8O2/c1-27-16-19-8-13-34(14-9-19)26-31-22-17-29-33-25(35)23(22)24(32-26)30-20-2-4-21(5-3-20)36-15-10-18-6-11-28-12-7-18/h2-5,17-19,28H,6-16H2,(H,33,35)(H,30,31,32) |
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| InChIKey | JIVPXQIDERWJEE-UHFFFAOYSA-N |
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| XLogP | 3.36 |
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| TPSA | 112.42 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.60 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The IUPAC name of 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one (CID 123797076) is 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one.
What is the SMILES notation for 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The canonical SMILES for 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is [C-]#[N+]CC1CCN(c2nc(Nc3ccc(OCCC4CCNCC4)cc3)c3c(=O)[nH]ncc3n2)CC1.
What is the InChIKey of 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
The InChIKey is JIVPXQIDERWJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-27-16-19-8-13-34(14-9-19)26-31-22-17-29-33-25(35)23(22)24(32-26)30-20-2-4-21(5-3-20)36-15-10-18-6-11-28-12-7-18/h2-5,17-19,28H,6-16H2,(H,33,35)(H,30,31,32).
What are the key properties of 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one?
2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one has a molecular weight of 488.60 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(isocyanomethyl)piperidin-1-yl]-4-[4-(2-piperidin-4-ylethoxy)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one is sourced from PubChem (CID 123797076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).