About 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane
5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane (PubChem CID 158400810) has the molecular formula C22H30Cl3N5O
and a molecular weight of 486.88 g/mol. Its IUPAC name is 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane.
Molecular Properties
| Compound Name | 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane |
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| PubChem CID | 158400810 |
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| Molecular Formula | C22H30Cl3N5O |
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| Molecular Weight | 486.88 g/mol |
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| Exact Mass | 485.15 |
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| IUPAC Name | 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane |
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| SMILES | C.C.CNCc1ccc(Cl)cn1.CNCc1ccc(Cl)nc1.O=Cc1ccc(Cl)cn1 |
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| InChI | InChI=1S/2C7H9ClN2.C6H4ClNO.2CH4/c1-9-5-7-3-2-6(8)4-10-7;1-9-4-6-2-3-7(8)10-5-6;7-5-1-2-6(4-9)8-3-5;;/h2-4,9H,5H2,1H3;2-3,5,9H,4H2,1H3;1-4H;2*1H4 |
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| InChIKey | GYBSNBJFECTMPZ-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 79.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.88 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane?
The IUPAC name of 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane (CID 158400810) is 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane.
What is the SMILES notation for 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane?
The canonical SMILES for 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane is C.C.CNCc1ccc(Cl)cn1.CNCc1ccc(Cl)nc1.O=Cc1ccc(Cl)cn1.
What is the InChIKey of 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane?
The InChIKey is GYBSNBJFECTMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9ClN2.C6H4ClNO.2CH4/c1-9-5-7-3-2-6(8)4-10-7;1-9-4-6-2-3-7(8)10-5-6;7-5-1-2-6(4-9)8-3-5;;/h2-4,9H,5H2,1H3;2-3,5,9H,4H2,1H3;1-4H;2*1H4.
What are the key properties of 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane?
5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane has a molecular weight of 486.88 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropyridine-2-carbaldehyde;1-(5-chloro-2-pyridinyl)-N-methylmethanamine;1-(6-chloro-3-pyridinyl)-N-methylmethanamine;methane is sourced from PubChem (CID 158400810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).