(3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate

C13H20N2O2 — CID 71467094

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate
SMILESCc1nc(C)c(COC(=O)CC(C)C)nc1C
InChIInChI=1S/C13H20N2O2/c1-8(2)6-13(16)17-7-12-11(5)14-9(3)10(4)15-12/h8H,6-7H2,1-5H3
InChIKeyLGHDDVGKRHDKQC-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.49
Rot. Bonds4

About (3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate

(3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate (PubChem CID 71467094) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate
PubChem CID71467094
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate
SMILESCc1nc(C)c(COC(=O)CC(C)C)nc1C
InChIInChI=1S/C13H20N2O2/c1-8(2)6-13(16)17-7-12-11(5)14-9(3)10(4)15-12/h8H,6-7H2,1-5H3
InChIKeyLGHDDVGKRHDKQC-UHFFFAOYSA-N
XLogP2.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methylacetate-3,5,6-trimethylpyrazine
CID 85138582
Diethyl 3,6-dimethylpyrazine-2,5-dicarboxylate
CID 236705
(3,6-Dimethylpyrazin-2-yl)methyl 3-methylbutanoate
CID 71467154
Ethyl 3,5,6-trimethylpyrazine-2-carboxylate
CID 53428719
(3,5-Dimethylpyrazin-2-yl)methyl 3-methylbutanoate
CID 71467098
(3,5,6-Trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate
CID 46896575
(3,5,6-Trimethylpyrazin-2-yl)methyl 3-nitrooxypropanoate
CID 46896576
Bis[(3,5,6-trimethylpyrazin-2-yl)methyl] butanedioate
CID 46896580
[5-(Acetyloxymethyl)-3,6-dimethylpyrazin-2-yl]methyl acetate
CID 53346217
(3,5,6-Trimethylpyrazin-2-yl)methyl 2-methylpropanoate
CID 141222358
(3,5,6-Trimethylpyrazin-2-yl)methyl propanoate
CID 141222359
(3,5,6-Trimethylpyrazin-2-yl)methyl butanoate
CID 141222364

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate (CID 71467094) is (3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate is Cc1nc(C)c(COC(=O)CC(C)C)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate?
The InChIKey is LGHDDVGKRHDKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-8(2)6-13(16)17-7-12-11(5)14-9(3)10(4)15-12/h8H,6-7H2,1-5H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate has a molecular weight of 236.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl 3-methylbutanoate is sourced from PubChem (CID 71467094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).