diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate

C18H20N2O4 — CID 21413242

IUPACdiethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1cnc(-c2ccccc2)cn1
InChIInChI=1S/C18H20N2O4/c1-4-23-16(21)18(3,17(22)24-5-2)15-12-19-14(11-20-15)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3
InChIKeyKLILHNITOIJPRH-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.53
Rot. Bonds6

About diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate

diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate (PubChem CID 21413242) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate
PubChem CID21413242
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namediethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1cnc(-c2ccccc2)cn1
InChIInChI=1S/C18H20N2O4/c1-4-23-16(21)18(3,17(22)24-5-2)15-12-19-14(11-20-15)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3
InChIKeyKLILHNITOIJPRH-UHFFFAOYSA-N
XLogP2.53
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.53
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

diethyl 2-(5,6-diphenylpyrazin-2-yl)-2-ethylpropanedioate
CID 21413204
ethyl 2-methyl-2-methylsulfonyl-4-(6-phenyl-3-pyridinyl)butanoate
CID 170986767
1-(5-phenylpyrazin-2-yl)propan-1-one
CID 15500398
ethyl 2,2-difluoro-2-(4-phenyltriazol-2-yl)acetate
CID 168868208
ethyl 2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]acetate
CID 2963012
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
diethyl 2-(5-aminopyrimidin-2-yl)-2-phenylpropanedioate
CID 142487380
1-(5-phenylpyrazin-2-yl)ethanone
CID 15500391
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
triethyl pyridin-2-ylmethanetricarboxylate
CID 102130107
diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
2-ethyl-5-phenylpyrazine
CID 22355264

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate?
The IUPAC name of diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate (CID 21413242) is diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate?
The canonical SMILES for diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate is CCOC(=O)C(C)(C(=O)OCC)c1cnc(-c2ccccc2)cn1.
What is the InChIKey of diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate?
The InChIKey is KLILHNITOIJPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-23-16(21)18(3,17(22)24-5-2)15-12-19-14(11-20-15)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate?
diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate has a molecular weight of 328.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-(5-phenylpyrazin-2-yl)propanedioate is sourced from PubChem (CID 21413242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).