(3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate

C12H18N2O3 — CID 141229876

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate
SMILESCc1nc(C)c(COC(=O)CCCO)nc1C
InChIInChI=1S/C12H18N2O3/c1-8-9(2)14-11(10(3)13-8)7-17-12(16)5-4-6-15/h15H,4-7H2,1-3H3
InChIKeyIGMNHQLIYWMRII-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.22
Rot. Bonds5

About (3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate

(3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate (PubChem CID 141229876) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate
PubChem CID141229876
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate
SMILESCc1nc(C)c(COC(=O)CCCO)nc1C
InChIInChI=1S/C12H18N2O3/c1-8-9(2)14-11(10(3)13-8)7-17-12(16)5-4-6-15/h15H,4-7H2,1-3H3
InChIKeyIGMNHQLIYWMRII-UHFFFAOYSA-N
XLogP1.22
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methylacetate-3,5,6-trimethylpyrazine
CID 85138582
(3,5,6-Trimethylpyrazin-2-yl)methyl 3-methylbutanoate
CID 71467094
(3,5,6-Trimethylpyrazin-2-yl)methyl 4-nitrooxybutanoate
CID 46896575
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
(3,5,6-Trimethylpyrazin-2-yl)methyl 2-bromoacetate
CID 141229872
4-Oxo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]butanoic acid
CID 141229873
2,5-Bis(ethoxymethyl)-3,6-dimethylpyrazine
CID 141337777
Ethane;(3,5,6-trimethylpyrazin-2-yl)methyl acetate
CID 145330912

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate (CID 141229876) is (3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate is Cc1nc(C)c(COC(=O)CCCO)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate?
The InChIKey is IGMNHQLIYWMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-9(2)14-11(10(3)13-8)7-17-12(16)5-4-6-15/h15H,4-7H2,1-3H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate has a molecular weight of 238.29 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl 4-hydroxybutanoate is sourced from PubChem (CID 141229876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).