ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate

C17H15ClN4O3 — CID 121412014

IUPACethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc(C#Cc2ccnc(NC(C)=O)c2)c1N
InChIInChI=1S/C17H15ClN4O3/c1-3-25-17(24)12-9-14(18)22-13(16(12)19)5-4-11-6-7-20-15(8-11)21-10(2)23/h6-9H,3,19H2,1-2H3,(H,20,21,23)
InChIKeyFCGWARMZCUFBAN-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.25
Rot. Bonds3

About ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate

ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate (PubChem CID 121412014) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate
PubChem CID121412014
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Nameethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)nc(C#Cc2ccnc(NC(C)=O)c2)c1N
InChIInChI=1S/C17H15ClN4O3/c1-3-25-17(24)12-9-14(18)22-13(16(12)19)5-4-11-6-7-20-15(8-11)21-10(2)23/h6-9H,3,19H2,1-2H3,(H,20,21,23)
InChIKeyFCGWARMZCUFBAN-UHFFFAOYSA-N
XLogP2.25
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate?
The IUPAC name of ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate (CID 121412014) is ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate is CCOC(=O)c1cc(Cl)nc(C#Cc2ccnc(NC(C)=O)c2)c1N.
What is the InChIKey of ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate?
The InChIKey is FCGWARMZCUFBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-3-25-17(24)12-9-14(18)22-13(16(12)19)5-4-11-6-7-20-15(8-11)21-10(2)23/h6-9H,3,19H2,1-2H3,(H,20,21,23).
What are the key properties of ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate?
ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate has a molecular weight of 358.79 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-acetamido-4-pyridinyl)ethynyl]-3-amino-6-chloropyridine-4-carboxylate is sourced from PubChem (CID 121412014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).