diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate

C25H26N2O4 — CID 21413204

IUPACdiethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H26N2O4/c1-4-25(23(28)30-5-2,24(29)31-6-3)20-17-26-21(18-13-9-7-10-14-18)22(27-20)19-15-11-8-12-16-19/h7-17H,4-6H2,1-3H3
InChIKeyHASHUXZWOSUQGT-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.58
Rot. Bonds8

About diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate

diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate (PubChem CID 21413204) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate
PubChem CID21413204
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namediethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)c1cnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H26N2O4/c1-4-25(23(28)30-5-2,24(29)31-6-3)20-17-26-21(18-13-9-7-10-14-18)22(27-20)19-15-11-8-12-16-19/h7-17H,4-6H2,1-3H3
InChIKeyHASHUXZWOSUQGT-UHFFFAOYSA-N
XLogP4.58
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5,6-diphenylpyrazin-2-yl)propan-1-one
CID 11231543
diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate
CID 21413242
sodium 2-ethoxycarbonyl-2-phenylbutanoate
CID 19003499
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 5-methyl-2-phenylpyridine-3-carboxylate
CID 11849906
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate
CID 142487380
5-ethoxycarbonyl-3-hydroxy-2-phenylpyridine-4-carboxylic acid;hydrochloride
CID 131710706
triethyl pyridin-2-ylmethanetricarboxylate
CID 102130107
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
3-ethoxy-2-[(5-methyl-4-phenylpyrimidin-2-yl)methyl]-3-oxopropanoic acid
CID 129064950
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate?
The IUPAC name of diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate (CID 21413204) is diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate is CCOC(=O)C(CC)(C(=O)OCC)c1cnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate?
The InChIKey is HASHUXZWOSUQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-25(23(28)30-5-2,24(29)31-6-3)20-17-26-21(18-13-9-7-10-14-18)22(27-20)19-15-11-8-12-16-19/h7-17H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate?
diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate has a molecular weight of 418.49 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate is sourced from PubChem (CID 21413204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).