methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate

C16H16ClN3O2 — CID 87340057

IUPACmethyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate
SMILESC=Cc1c(NCc2ncccc2C)cc(Cl)nc1C(=O)OC
InChIInChI=1S/C16H16ClN3O2/c1-4-11-12(8-14(17)20-15(11)16(21)22-3)19-9-13-10(2)6-5-7-18-13/h4-8H,1,9H2,2-3H3,(H,19,20)
InChIKeyCLJVGFSJXGOKPD-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.48
Rot. Bonds5

About methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate

methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate (PubChem CID 87340057) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate
PubChem CID87340057
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Namemethyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate
SMILESC=Cc1c(NCc2ncccc2C)cc(Cl)nc1C(=O)OC
InChIInChI=1S/C16H16ClN3O2/c1-4-11-12(8-14(17)20-15(11)16(21)22-3)19-9-13-10(2)6-5-7-18-13/h4-8H,1,9H2,2-3H3,(H,19,20)
InChIKeyCLJVGFSJXGOKPD-UHFFFAOYSA-N
XLogP3.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate (CID 87340057) is methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate is C=Cc1c(NCc2ncccc2C)cc(Cl)nc1C(=O)OC.
What is the InChIKey of methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate?
The InChIKey is CLJVGFSJXGOKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-4-11-12(8-14(17)20-15(11)16(21)22-3)19-9-13-10(2)6-5-7-18-13/h4-8H,1,9H2,2-3H3,(H,19,20).
What are the key properties of methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate?
methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate has a molecular weight of 317.78 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-ethenyl-4-[(3-methyl-2-pyridinyl)methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 87340057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).