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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Related Compounds

ethyl 3-amino-2-chloropyridine-4-carboxylate;ethyl 3-amino-2,6-dichloropyridine-4-carboxylate
CID 167658682
N-[4-[2-[3-amino-4-(2-hydroxyethyl)-2-pyridinyl]ethynyl]-2-pyridinyl]acetamide
CID 121437540
N-[4-[2-(3-amino-6-bromo-4-cyano-2-pyridinyl)ethynyl]-2-pyridinyl]acetamide
CID 121411827
ethyl 2-[(6-chloro-2-methylpyrimidin-4-yl)amino]pyridine-4-carboxylate
CID 108773601
N-[2-[2-(2-acetamido-4-pyridinyl)ethynyl]-6-methyl-3-pyridinyl]-2,2,2-trifluoroacetamide
CID 162687353
ethyl 2,6-dichloro-3-hydroxypyridine-4-carboxylate
CID 122705836
ethyl 3-(bromomethyl)-2,6-dichloropyridine-4-carboxylate
CID 46899908
ethyl 4-(2-chloro-4-pyridinyl)but-3-ynoate
CID 170470717
ethyl 6-chloro-2-cyano-3-(difluoromethyl)pyridine-4-carboxylate
CID 134662523
ethyl 2-[[5-amino-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 22545282
ethyl 2-[2-(3-acetamidophenyl)ethynyl]-3,5-dimethylimidazole-4-carboxylate
CID 10268194
ethyl 2-chloro-7-fluoroquinoline-4-carboxylate
CID 170330637

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).