4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one

C19H24BrN3O2 — CID 74220824

IUPAC4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCOc1nc(Br)cnc1N=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C19H24BrN3O2/c1-18(2,3)12-8-11(9-13(15(12)24)19(4,5)6)22-16-17(25-7)23-14(20)10-21-16/h8-10H,1-7H3
InChIKeyGAOHGLKLICSBJL-UHFFFAOYSA-N
MW406.32 g/mol
LogP4.85
Rot. Bonds2

About 4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one

4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one (PubChem CID 74220824) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is 4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
PubChem CID74220824
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Name4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SMILESCOc1nc(Br)cnc1N=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C19H24BrN3O2/c1-18(2,3)12-8-11(9-13(15(12)24)19(4,5)6)22-16-17(25-7)23-14(20)10-21-16/h8-10H,1-7H3
InChIKeyGAOHGLKLICSBJL-UHFFFAOYSA-N
XLogP4.85
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.85
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one (CID 74220824) is 4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one is COc1nc(Br)cnc1N=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is GAOHGLKLICSBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O2/c1-18(2,3)12-8-11(9-13(15(12)24)19(4,5)6)22-16-17(25-7)23-14(20)10-21-16/h8-10H,1-7H3.
What are the key properties of 4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one?
4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one has a molecular weight of 406.32 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-3-methoxypyrazin-2-yl)imino-2,6-ditert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 74220824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).