5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine

C16H18N4O2 — CID 157453171

IUPAC5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
SMILESCCCCOc1nc2nonc2nc1Cc1ccc(C)cc1
InChIInChI=1S/C16H18N4O2/c1-3-4-9-21-16-13(10-12-7-5-11(2)6-8-12)17-14-15(18-16)20-22-19-14/h5-8H,3-4,9-10H2,1-2H3
InChIKeyBPYFHWTZBWAOGN-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.09
Rot. Bonds6

About 5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine

5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine (PubChem CID 157453171) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
PubChem CID157453171
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
SMILESCCCCOc1nc2nonc2nc1Cc1ccc(C)cc1
InChIInChI=1S/C16H18N4O2/c1-3-4-9-21-16-13(10-12-7-5-11(2)6-8-12)17-14-15(18-16)20-22-19-14/h5-8H,3-4,9-10H2,1-2H3
InChIKeyBPYFHWTZBWAOGN-UHFFFAOYSA-N
XLogP3.09
TPSA73.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The IUPAC name of 5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine (CID 157453171) is 5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine.
What is the SMILES notation for 5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The canonical SMILES for 5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine is CCCCOc1nc2nonc2nc1Cc1ccc(C)cc1.
What is the InChIKey of 5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The InChIKey is BPYFHWTZBWAOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-4-9-21-16-13(10-12-7-5-11(2)6-8-12)17-14-15(18-16)20-22-19-14/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine?
5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine has a molecular weight of 298.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-6-[(4-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine is sourced from PubChem (CID 157453171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).