methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate

C12H14N2O4 — CID 170501488

IUPACmethyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
SMILESCOC(=O)CC=Cc1cc(C(=O)OC)cnc1N
InChIInChI=1S/C12H14N2O4/c1-17-10(15)5-3-4-8-6-9(12(16)18-2)7-14-11(8)13/h3-4,6-7H,5H2,1-2H3,(H2,13,14)
InChIKeyPLTIIYYHHJYRPD-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.03
Rot. Bonds4

About methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate

methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate (PubChem CID 170501488) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
PubChem CID170501488
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
SMILESCOC(=O)CC=Cc1cc(C(=O)OC)cnc1N
InChIInChI=1S/C12H14N2O4/c1-17-10(15)5-3-4-8-6-9(12(16)18-2)7-14-11(8)13/h3-4,6-7H,5H2,1-2H3,(H2,13,14)
InChIKeyPLTIIYYHHJYRPD-UHFFFAOYSA-N
XLogP1.03
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-amino-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800288
2-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylic acid
CID 170501228
methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
CID 170796737
methyl 6-amino-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyridine-3-carboxylate
CID 170494649
methyl 6-chloro-5-(3-sulfanylprop-1-enyl)pyridine-3-carboxylate
CID 169455794
2-amino-5-methoxycarbonylpyridine-3-carboxylic acid
CID 130066862
methyl 4-(5-amino-6-methyl-3-pyridinyl)but-3-enoate
CID 170500531
4-(6-amino-5-methoxycarbonyl-3-pyridinyl)but-3-enoic acid
CID 170484144
methyl 6-amino-5-[(E)-2-(3-fluorophenyl)prop-1-enyl]pyridine-3-carboxylate
CID 146430162
methyl 6-chloro-5-(3-cyanoprop-1-enyl)pyridine-3-carboxylate
CID 170800321
N-[3-(2-amino-5-chloro-3-pyridinyl)prop-2-enyl]acetamide
CID 169465064
methyl 4-(2-methylpyrimidin-5-yl)but-3-enoate
CID 170500325

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate (CID 170501488) is methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate is COC(=O)CC=Cc1cc(C(=O)OC)cnc1N.
What is the InChIKey of methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate?
The InChIKey is PLTIIYYHHJYRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-17-10(15)5-3-4-8-6-9(12(16)18-2)7-14-11(8)13/h3-4,6-7H,5H2,1-2H3,(H2,13,14).
What are the key properties of methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate?
methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-(4-methoxy-4-oxobut-1-enyl)pyridine-3-carboxylate is sourced from PubChem (CID 170501488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).