ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate

C12H14N2O2 — CID 170470904

IUPACethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(C)cc(N)n1
InChIInChI=1S/C12H14N2O2/c1-3-16-12(15)6-4-5-10-7-9(2)8-11(13)14-10/h7-8H,3,6H2,1-2H3,(H2,13,14)
InChIKeyWPQBXHIONBFDRL-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.28
Rot. Bonds2

About ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate

ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate (PubChem CID 170470904) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate
PubChem CID170470904
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cc(C)cc(N)n1
InChIInChI=1S/C12H14N2O2/c1-3-16-12(15)6-4-5-10-7-9(2)8-11(13)14-10/h7-8H,3,6H2,1-2H3,(H2,13,14)
InChIKeyWPQBXHIONBFDRL-UHFFFAOYSA-N
XLogP1.28
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate
CID 170470688
ethyl 4-(3-chloro-5-methylphenyl)but-3-ynoate
CID 170470774
ethyl 4-(3-amino-6-chloro-2-pyridinyl)but-3-ynoate
CID 170470880
ethyl 4-(1H-indazol-6-yl)but-3-ynoate
CID 170471395
ethyl 4-(3,5-diformylphenyl)but-3-ynoate
CID 170471533
ethyl 4-(2,3,5,6-tetrafluorophenyl)but-3-ynoate
CID 170471488
ethyl 4-(2-fluoro-4-methylphenyl)but-3-ynoate
CID 170470772
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
ethyl 4-(2-chloro-5-methylphenyl)but-3-ynoate
CID 170470766
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethyl 4-(1H-indol-6-yl)but-3-ynoate
CID 170471405
2-(4-ethoxy-4-oxobut-1-ynyl)-4-methylbenzoic acid
CID 170471544

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate?
The IUPAC name of ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate (CID 170470904) is ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate?
The canonical SMILES for ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate is CCOC(=O)CC#Cc1cc(C)cc(N)n1.
What is the InChIKey of ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate?
The InChIKey is WPQBXHIONBFDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-16-12(15)6-4-5-10-7-9(2)8-11(13)14-10/h7-8H,3,6H2,1-2H3,(H2,13,14).
What are the key properties of ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate?
ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate has a molecular weight of 218.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate is sourced from PubChem (CID 170470904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).