(3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate

C12H18N2O2 — CID 71467154

IUPAC(3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate
SMILESCc1cnc(C)c(COC(=O)CC(C)C)n1
InChIInChI=1S/C12H18N2O2/c1-8(2)5-12(15)16-7-11-10(4)13-6-9(3)14-11/h6,8H,5,7H2,1-4H3
InChIKeyHGOHXPWYKCMKFD-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.18
Rot. Bonds4

About (3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate

(3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate (PubChem CID 71467154) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate.

Molecular Properties

Compound Name(3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate
PubChem CID71467154
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate
SMILESCc1cnc(C)c(COC(=O)CC(C)C)n1
InChIInChI=1S/C12H18N2O2/c1-8(2)5-12(15)16-7-11-10(4)13-6-9(3)14-11/h6,8H,5,7H2,1-4H3
InChIKeyHGOHXPWYKCMKFD-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrazin-2-ylmethyl acetate
CID 12933345
(6-Methylpyrazin-2-yl)methyl acetate
CID 13123637
(5-Methylpyrazin-2-yl)methyl acetate
CID 14532641
Methyl 3,6-dimethylpyrazine-2-carboxylate
CID 14715226
(3,5,6-Trimethylpyrazin-2-yl)methyl 3-methylbutanoate
CID 71467094
(5-Fluoropyrazin-2-yl)methyl propanoate
CID 23462028
(5-Fluoropyrazin-2-yl)methyl 2,2-dimethylpropanoate
CID 23462037
(3-Methylpyrazin-2-yl)methyl acetate
CID 12827808
2,3-Di (acetoxymethyl)pyrazine
CID 129787412
(3,5-Dimethylpyrazin-2-yl)methyl 3-methylbutanoate
CID 71467098
Ethyl 3-methylpyrazine-2-carboxylate
CID 11850912
Pyrazine-2,5-diylbis(methylene) diacetate
CID 12573671

Frequently Asked Questions

What is the IUPAC name of (3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate?
The IUPAC name of (3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate (CID 71467154) is (3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate.
What is the SMILES notation for (3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate?
The canonical SMILES for (3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate is Cc1cnc(C)c(COC(=O)CC(C)C)n1.
What is the InChIKey of (3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate?
The InChIKey is HGOHXPWYKCMKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)5-12(15)16-7-11-10(4)13-6-9(3)14-11/h6,8H,5,7H2,1-4H3.
What are the key properties of (3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate?
(3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate has a molecular weight of 222.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dimethylpyrazin-2-yl)methyl 3-methylbutanoate is sourced from PubChem (CID 71467154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).