ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate

C13H12ClN3O2 — CID 129037796

IUPACethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Nc1ccncc1
InChIInChI=1S/C13H12ClN3O2/c1-2-19-13(18)10-8-16-12(14)7-11(10)17-9-3-5-15-6-4-9/h3-8H,2H2,1H3,(H,15,16,17)
InChIKeyOLEVUILEBYYAGG-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.05
Rot. Bonds4

About ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate

ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate (PubChem CID 129037796) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate
PubChem CID129037796
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Nameethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Nc1ccncc1
InChIInChI=1S/C13H12ClN3O2/c1-2-19-13(18)10-8-16-12(14)7-11(10)17-9-3-5-15-6-4-9/h3-8H,2H2,1H3,(H,15,16,17)
InChIKeyOLEVUILEBYYAGG-UHFFFAOYSA-N
XLogP3.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.05
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 ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate (CID 129037796) is ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1Nc1ccncc1.
What is the InChIKey of ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate?
The InChIKey is OLEVUILEBYYAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-2-19-13(18)10-8-16-12(14)7-11(10)17-9-3-5-15-6-4-9/h3-8H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate?
ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate has a molecular weight of 277.71 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 129037796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).