[5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate

C12H16N2O4 — CID 53346217

IUPAC[5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc(C)c(COC(C)=O)nc1C
InChIInChI=1S/C12H16N2O4/c1-7-11(5-17-9(3)15)14-8(2)12(13-7)6-18-10(4)16/h5-6H2,1-4H3
InChIKeyAOFJAAZFIFCZJP-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.22
Rot. Bonds4

About [5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate

[5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate (PubChem CID 53346217) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate
PubChem CID53346217
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc(C)c(COC(C)=O)nc1C
InChIInChI=1S/C12H16N2O4/c1-7-11(5-17-9(3)15)14-8(2)12(13-7)6-18-10(4)16/h5-6H2,1-4H3
InChIKeyAOFJAAZFIFCZJP-UHFFFAOYSA-N
XLogP1.22
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methylacetate-3,5,6-trimethylpyrazine
CID 85138582
Diethyl 3,6-dimethylpyrazine-2,5-dicarboxylate
CID 236705
(3,5,6-Trimethylpyrazin-2-yl)methyl 3-methylbutanoate
CID 71467094
Ethyl 3,5,6-trimethylpyrazine-2-carboxylate
CID 53428719
(3,5,6-trimethylpyrazin-2-yl)methyl (2S)-2-methylbutanoate
CID 71467095
(3,5,6-Trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate
CID 46896575
(3,5,6-Trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate
CID 46896576
(3,5,6-Trimethylpyrazin-2-yl)methyl 2-nitrooxyacetate
CID 46896577
Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate
CID 46896580
(3,5,6-trimethylpyrazin-2-yl)methyl N-ethyl-N-methylcarbamate
CID 118266794
1-Chloroethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
CID 122550013
Chloromethyl (3,5,6-trimethylpyrazin-2-yl)methyl carbonate
CID 122550017

Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate?
The IUPAC name of [5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate (CID 53346217) is [5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate.
What is the SMILES notation for [5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate?
The canonical SMILES for [5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate is CC(=O)OCc1nc(C)c(COC(C)=O)nc1C.
What is the InChIKey of [5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate?
The InChIKey is AOFJAAZFIFCZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-11(5-17-9(3)15)14-8(2)12(13-7)6-18-10(4)16/h5-6H2,1-4H3.
What are the key properties of [5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate?
[5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate has a molecular weight of 252.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate is sourced from PubChem (CID 53346217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).