3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde

C13H20N2O3 — CID 86040616

IUPAC3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde
SMILESCC(C)(C)Oc1cnc(C=O)c(OC(C)(C)C)n1
InChIInChI=1S/C13H20N2O3/c1-12(2,3)17-10-7-14-9(8-16)11(15-10)18-13(4,5)6/h7-8H,1-6H3
InChIKeyAXPCJGWZSZPJAD-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.64
Rot. Bonds3

About 3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde

3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde (PubChem CID 86040616) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde.

Molecular Properties

Compound Name3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde
PubChem CID86040616
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde
SMILESCC(C)(C)Oc1cnc(C=O)c(OC(C)(C)C)n1
InChIInChI=1S/C13H20N2O3/c1-12(2,3)17-10-7-14-9(8-16)11(15-10)18-13(4,5)6/h7-8H,1-6H3
InChIKeyAXPCJGWZSZPJAD-UHFFFAOYSA-N
XLogP2.64
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde?
The IUPAC name of 3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde (CID 86040616) is 3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde.
What is the SMILES notation for 3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde?
The canonical SMILES for 3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde is CC(C)(C)Oc1cnc(C=O)c(OC(C)(C)C)n1.
What is the InChIKey of 3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde?
The InChIKey is AXPCJGWZSZPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-12(2,3)17-10-7-14-9(8-16)11(15-10)18-13(4,5)6/h7-8H,1-6H3.
What are the key properties of 3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde?
3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde has a molecular weight of 252.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2-methylpropan-2-yl)oxy]pyrazine-2-carbaldehyde is sourced from PubChem (CID 86040616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).