[5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate

C13H20N2O3 — CID 122210737

IUPAC[5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1nc(COC(=O)C(C)(C)C)c(C)nc1CO
InChIInChI=1S/C13H20N2O3/c1-8-10(6-16)14-9(2)11(15-8)7-18-12(17)13(3,4)5/h16H,6-7H2,1-5H3
InChIKeyPKQUJVVFNMXUAW-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.68
Rot. Bonds3

About [5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate

[5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 122210737) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is [5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID122210737
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name[5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1nc(COC(=O)C(C)(C)C)c(C)nc1CO
InChIInChI=1S/C13H20N2O3/c1-8-10(6-16)14-9(2)11(15-8)7-18-12(17)13(3,4)5/h16H,6-7H2,1-5H3
InChIKeyPKQUJVVFNMXUAW-UHFFFAOYSA-N
XLogP1.68
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate (CID 122210737) is [5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate is Cc1nc(COC(=O)C(C)(C)C)c(C)nc1CO.
What is the InChIKey of [5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PKQUJVVFNMXUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-10(6-16)14-9(2)11(15-8)7-18-12(17)13(3,4)5/h16H,6-7H2,1-5H3.
What are the key properties of [5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate?
[5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 252.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-3,6-dimethylpyrazin-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 122210737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).