methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate

C11H12N2O3 — CID 170469449

IUPACmethyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cnc(OC)c(N)c1
InChIInChI=1S/C11H12N2O3/c1-15-10(14)5-3-4-8-6-9(12)11(16-2)13-7-8/h6-7H,5,12H2,1-2H3
InChIKeyXPESNIVPHTYODT-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.59
Rot. Bonds2

About methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate

methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate (PubChem CID 170469449) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
PubChem CID170469449
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Namemethyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cnc(OC)c(N)c1
InChIInChI=1S/C11H12N2O3/c1-15-10(14)5-3-4-8-6-9(12)11(16-2)13-7-8/h6-7H,5,12H2,1-2H3
InChIKeyXPESNIVPHTYODT-UHFFFAOYSA-N
XLogP0.59
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]but-3-ynoate
CID 170470375
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-quinolin-3-ylbut-3-ynoate
CID 170469663
methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470102
5-(4-methoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170469537
methyl 4-(6-formyl-3-pyridinyl)but-3-ynoate
CID 170469221
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
CID 170470172
methyl 3-(5-amino-6-methoxy-3-pyridinyl)prop-2-enoate
CID 169478969
methyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170469162
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
4-(2-methoxypyrimidin-5-yl)but-3-ynamide
CID 170472712

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate?
The IUPAC name of methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate (CID 170469449) is methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate?
The canonical SMILES for methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate is COC(=O)CC#Cc1cnc(OC)c(N)c1.
What is the InChIKey of methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate?
The InChIKey is XPESNIVPHTYODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-15-10(14)5-3-4-8-6-9(12)11(16-2)13-7-8/h6-7H,5,12H2,1-2H3.
What are the key properties of methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate?
methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate has a molecular weight of 220.23 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-6-methoxy-3-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170469449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).