[2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate

C18H22N4O3 — CID 175936197

IUPAC[2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate
SMILESCc1nc(C)c(CC(=O)OC(=O)Cc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C18H22N4O3/c1-9-11(3)21-15(13(5)19-9)7-17(23)25-18(24)8-16-14(6)20-10(2)12(4)22-16/h7-8H2,1-6H3
InChIKeyCDZFNHZGYMDMEE-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.97
Rot. Bonds4

About [2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate

[2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate (PubChem CID 175936197) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate
PubChem CID175936197
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate
SMILESCc1nc(C)c(CC(=O)OC(=O)Cc2nc(C)c(C)nc2C)nc1C
InChIInChI=1S/C18H22N4O3/c1-9-11(3)21-15(13(5)19-9)7-17(23)25-18(24)8-16-14(6)20-10(2)12(4)22-16/h7-8H2,1-6H3
InChIKeyCDZFNHZGYMDMEE-UHFFFAOYSA-N
XLogP1.97
TPSA94.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate?
The IUPAC name of [2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate (CID 175936197) is [2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate.
What is the SMILES notation for [2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate?
The canonical SMILES for [2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate is Cc1nc(C)c(CC(=O)OC(=O)Cc2nc(C)c(C)nc2C)nc1C.
What is the InChIKey of [2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate?
The InChIKey is CDZFNHZGYMDMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-9-11(3)21-15(13(5)19-9)7-17(23)25-18(24)8-16-14(6)20-10(2)12(4)22-16/h7-8H2,1-6H3.
What are the key properties of [2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate?
[2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate has a molecular weight of 342.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate is sourced from PubChem (CID 175936197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).