methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate

C13H16N2O4 — CID 170796737

IUPACmethyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
SMILESCCOC(=O)CC=Cc1cnc(N)c(C(=O)OC)c1
InChIInChI=1S/C13H16N2O4/c1-3-19-11(16)6-4-5-9-7-10(13(17)18-2)12(14)15-8-9/h4-5,7-8H,3,6H2,1-2H3,(H2,14,15)
InChIKeyKNJDFAOWYRJDDL-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.42
Rot. Bonds5

About methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate

methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate (PubChem CID 170796737) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
PubChem CID170796737
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
SMILESCCOC(=O)CC=Cc1cnc(N)c(C(=O)OC)c1
InChIInChI=1S/C13H16N2O4/c1-3-19-11(16)6-4-5-9-7-10(13(17)18-2)12(14)15-8-9/h4-5,7-8H,3,6H2,1-2H3,(H2,14,15)
InChIKeyKNJDFAOWYRJDDL-UHFFFAOYSA-N
XLogP1.42
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate (CID 170796737) is methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate is CCOC(=O)CC=Cc1cnc(N)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate?
The InChIKey is KNJDFAOWYRJDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-19-11(16)6-4-5-9-7-10(13(17)18-2)12(14)15-8-9/h4-5,7-8H,3,6H2,1-2H3,(H2,14,15).
What are the key properties of methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate?
methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate is sourced from PubChem (CID 170796737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).