2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one

C18H23N3O2 — CID 19779195

IUPAC2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=C/C(=N\c2cnccn2)C=C(C(C)(C)CO)C1=O
InChIInChI=1S/C18H23N3O2/c1-17(2,3)13-8-12(21-15-10-19-6-7-20-15)9-14(16(13)23)18(4,5)11-22/h6-10,22H,11H2,1-5H3/b21-12+
InChIKeyWOBFGCONRYUHFQ-CIAFOILYSA-N
MW313.40 g/mol
LogP3.05
Rot. Bonds3

About 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one

2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one (PubChem CID 19779195) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one
PubChem CID19779195
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=C/C(=N\c2cnccn2)C=C(C(C)(C)CO)C1=O
InChIInChI=1S/C18H23N3O2/c1-17(2,3)13-8-12(21-15-10-19-6-7-20-15)9-14(16(13)23)18(4,5)11-22/h6-10,22H,11H2,1-5H3/b21-12+
InChIKeyWOBFGCONRYUHFQ-CIAFOILYSA-N
XLogP3.05
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-Di-tert-butyl-4-[(pyrazin-2-yl)imino]cyclohexa-2,5-dien-1-one
CID 14373666
2,6-Ditert-butyl-4-(1-oxidopyrazin-1-ium-2-yl)iminocyclohexa-2,5-dien-1-one
CID 14373719
2,6-Ditert-butyl-4-(4-oxidopyrazin-4-ium-2-yl)iminocyclohexa-2,5-dien-1-one
CID 14536446
2,3-Ditert-butyl-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one
CID 70419916
[2-(5-Tert-butyl-6-oxo-3-pyrazin-2-yliminocyclohexa-1,4-dien-1-yl)-2-methylpropyl] acetate
CID 73653556

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one (CID 19779195) is 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one is CC(C)(C)C1=C/C(=N\c2cnccn2)C=C(C(C)(C)CO)C1=O.
What is the InChIKey of 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one?
The InChIKey is WOBFGCONRYUHFQ-CIAFOILYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-17(2,3)13-8-12(21-15-10-19-6-7-20-15)9-14(16(13)23)18(4,5)11-22/h6-10,22H,11H2,1-5H3/b21-12+.
What are the key properties of 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one?
2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one has a molecular weight of 313.40 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(1-hydroxy-2-methylpropan-2-yl)-4-pyrazin-2-yliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 19779195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).