6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde

C13H12ClN3O — CID 58259450

IUPAC6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde
SMILESCc1cc(C=O)cnc1NCc1ccc(Cl)nc1
InChIInChI=1S/C13H12ClN3O/c1-9-4-11(8-18)7-17-13(9)16-6-10-2-3-12(14)15-5-10/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyCKSFLHBZDGCSFK-UHFFFAOYSA-N
MW261.71 g/mol
LogP2.86
Rot. Bonds4

About 6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde

6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde (PubChem CID 58259450) has the molecular formula C13H12ClN3O and a molecular weight of 261.71 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde
PubChem CID58259450
Molecular FormulaC13H12ClN3O
Molecular Weight261.71 g/mol
Exact Mass261.07
IUPAC Name6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde
SMILESCc1cc(C=O)cnc1NCc1ccc(Cl)nc1
InChIInChI=1S/C13H12ClN3O/c1-9-4-11(8-18)7-17-13(9)16-6-10-2-3-12(14)15-5-10/h2-5,7-8H,6H2,1H3,(H,16,17)
InChIKeyCKSFLHBZDGCSFK-UHFFFAOYSA-N
XLogP2.86
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde (CID 58259450) is 6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde is Cc1cc(C=O)cnc1NCc1ccc(Cl)nc1.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde?
The InChIKey is CKSFLHBZDGCSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O/c1-9-4-11(8-18)7-17-13(9)16-6-10-2-3-12(14)15-5-10/h2-5,7-8H,6H2,1H3,(H,16,17).
What are the key properties of 6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde?
6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde has a molecular weight of 261.71 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)methylamino]-5-methylpyridine-3-carbaldehyde is sourced from PubChem (CID 58259450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).