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

C12H18N2O2 — CID 141222364

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl butanoate
SMILESCCCC(=O)OCc1nc(C)c(C)nc1C
InChIInChI=1S/C12H18N2O2/c1-5-6-12(15)16-7-11-10(4)13-8(2)9(3)14-11/h5-7H2,1-4H3
InChIKeyUQOYGTGNZDTRNI-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.25
Rot. Bonds4

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

(3,5,6-trimethylpyrazin-2-yl)methyl butanoate (PubChem CID 141222364) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl butanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl butanoate
PubChem CID141222364
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl butanoate
SMILESCCCC(=O)OCc1nc(C)c(C)nc1C
InChIInChI=1S/C12H18N2O2/c1-5-6-12(15)16-7-11-10(4)13-8(2)9(3)14-11/h5-7H2,1-4H3
InChIKeyUQOYGTGNZDTRNI-UHFFFAOYSA-N
XLogP2.25
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5,6-trimethylpyrazin-2-yl)methyl propanoate;hydrochloride
CID 174591443
[2-(3,5,6-trimethylpyrazin-2-yl)acetyl] 2-(3,5,6-trimethylpyrazin-2-yl)acetate
CID 175936197
(E)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]but-2-enoic acid
CID 175496783
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
trimethyl-[2-(3-methylbutanoyloxy)-4-oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butyl]azanium
CID 25165689
chloromethyl butanoate
CID 2725008
(2,4,6-trimethylphenyl)methyl butanoate
CID 172847723
(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate
CID 58387224
(2,3,4,5,6-pentafluorophenyl)methyl butanoate
CID 14205588
ethyl butanoate;ethyl propanoate
CID 159309203
butane-2,3-dione;ethyl butanoate
CID 158568600

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl butanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl butanoate (CID 141222364) is (3,5,6-trimethylpyrazin-2-yl)methyl butanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl butanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl butanoate is CCCC(=O)OCc1nc(C)c(C)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl butanoate?
The InChIKey is UQOYGTGNZDTRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-6-12(15)16-7-11-10(4)13-8(2)9(3)14-11/h5-7H2,1-4H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl butanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl butanoate has a molecular weight of 222.29 g/mol, XLogP of 2.25, 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 butanoate is sourced from PubChem (CID 141222364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).