ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate

C11H12N2O2 — CID 170470688

IUPACethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cncc(C)n1
InChIInChI=1S/C11H12N2O2/c1-3-15-11(14)6-4-5-10-8-12-7-9(2)13-10/h7-8H,3,6H2,1-2H3
InChIKeyJMIORRVCQRLJOU-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.09
Rot. Bonds2

About ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate

ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate (PubChem CID 170470688) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate
PubChem CID170470688
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Nameethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate
SMILESCCOC(=O)CC#Cc1cncc(C)n1
InChIInChI=1S/C11H12N2O2/c1-3-15-11(14)6-4-5-10-8-12-7-9(2)13-10/h7-8H,3,6H2,1-2H3
InChIKeyJMIORRVCQRLJOU-UHFFFAOYSA-N
XLogP1.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(6-methylpyrazin-2-yl)prop-2-ynoate
CID 122242824
ethyl 4-(4,5-diamino-3-pyridinyl)but-3-ynoate
CID 170471038
ethyl 4-(6-amino-4-methyl-2-pyridinyl)but-3-ynoate
CID 170470904
ethyl 4-[5-(hydroxymethyl)-3-pyridinyl]but-3-ynoate
CID 170471004
ethyl 4-(5-chloropyrimidin-2-yl)but-3-ynoate
CID 170472287
ethyl 4-(6-chloro-4-methyl-3-pyridinyl)but-3-ynoate
CID 170470946
ethyl 4-[2-(methylamino)pyrimidin-5-yl]but-3-ynoate
CID 170471040
5-(4-ethoxy-4-oxobut-1-ynyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170471854
6-amino-5-(4-ethoxy-4-oxobut-1-ynyl)pyridine-3-carboxylic acid
CID 170471610
ethyl 4-(2-chloro-4-methoxyphenyl)but-3-ynoate
CID 170471109
ethyl 4-(2-amino-3-pyridinyl)but-3-ynoate
CID 170470682
ethyl 4-thiophen-2-ylbut-3-ynoate
CID 170470618

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate?
The IUPAC name of ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate (CID 170470688) is ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate.
What is the SMILES notation for ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate?
The canonical SMILES for ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate is CCOC(=O)CC#Cc1cncc(C)n1.
What is the InChIKey of ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate?
The InChIKey is JMIORRVCQRLJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-3-15-11(14)6-4-5-10-8-12-7-9(2)13-10/h7-8H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate?
ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate has a molecular weight of 204.23 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-methylpyrazin-2-yl)but-3-ynoate is sourced from PubChem (CID 170470688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).