ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate

C14H17ClN2O2 — CID 171638359

IUPACethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Cl)nc1NCC#CC(C)C
InChIInChI=1S/C14H17ClN2O2/c1-4-19-14(18)11-7-8-12(15)17-13(11)16-9-5-6-10(2)3/h7-8,10H,4,9H2,1-3H3,(H,16,17)
InChIKeyJPXSVUBYWGGCEI-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.98
Rot. Bonds4

About ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate

ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate (PubChem CID 171638359) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate
PubChem CID171638359
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Nameethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Cl)nc1NCC#CC(C)C
InChIInChI=1S/C14H17ClN2O2/c1-4-19-14(18)11-7-8-12(15)17-13(11)16-9-5-6-10(2)3/h7-8,10H,4,9H2,1-3H3,(H,16,17)
InChIKeyJPXSVUBYWGGCEI-UHFFFAOYSA-N
XLogP2.98
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-chloro-2-(thiophen-2-ylmethylamino)pyridine-3-carboxylate
CID 168991232
ethyl 6-chloro-2-[(3-chloro-4-methoxyphenyl)methylamino]pyridine-3-carboxylate
CID 22025937
6-chloro-2-(3-methylbut-2-enylamino)pyridine-3-carboxylic acid
CID 106189848
ethyl 6-chloro-2-[[1-(3-ethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pyridine-3-carboxylate
CID 168991279
ethyl 2-(3,3-dimethylbutylamino)-6-methylpyridine-3-carboxylate
CID 67273917
ethyl 2-acetamido-6-methylpyridine-3-carboxylate
CID 12910047
6-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]pyridine-3-carboxylic acid
CID 63380401
6-chloro-2-(propan-2-ylamino)pyridine-3-carboxylic acid
CID 63376973
6-chloro-2-[4-[methyl(propan-2-yl)amino]butylamino]pyridine-3-carboxylic acid
CID 63380062
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
6-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylic acid
CID 114152080
ethyl 2-chloro-6-cyclopropylpyridine-3-carboxylate;ethyl 2,6-dichloropyridine-3-carboxylate
CID 175912460

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate (CID 171638359) is ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate is CCOC(=O)c1ccc(Cl)nc1NCC#CC(C)C.
What is the InChIKey of ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate?
The InChIKey is JPXSVUBYWGGCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-4-19-14(18)11-7-8-12(15)17-13(11)16-9-5-6-10(2)3/h7-8,10H,4,9H2,1-3H3,(H,16,17).
What are the key properties of ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate?
ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate has a molecular weight of 280.76 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-(4-methylpent-2-ynylamino)pyridine-3-carboxylate is sourced from PubChem (CID 171638359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).