6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

C17H13Br2N3O3 — CID 155565557

IUPAC6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(/C=N/n2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O
InChIInChI=1S/C17H13Br2N3O3/c1-9-21-14-4-3-11(18)7-12(14)17(24)22(9)20-8-10-5-13(19)16(23)15(6-10)25-2/h3-8,23H,1-2H3/b20-8+
InChIKeyFWPDVKOVUYMRFJ-DNTJNYDQSA-N
MW467.12 g/mol
LogP3.83
Rot. Bonds3

About 6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 155565557) has the molecular formula C17H13Br2N3O3 and a molecular weight of 467.12 g/mol. Its IUPAC name is 6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID155565557
Molecular FormulaC17H13Br2N3O3
Molecular Weight467.12 g/mol
Exact Mass464.93
IUPAC Name6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(/C=N/n2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O
InChIInChI=1S/C17H13Br2N3O3/c1-9-21-14-4-3-11(18)7-12(14)17(24)22(9)20-8-10-5-13(19)16(23)15(6-10)25-2/h3-8,23H,1-2H3/b20-8+
InChIKeyFWPDVKOVUYMRFJ-DNTJNYDQSA-N
XLogP3.83
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.12
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 155565557) is 6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is COc1cc(/C=N/n2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O.
What is the InChIKey of 6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is FWPDVKOVUYMRFJ-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H13Br2N3O3/c1-9-21-14-4-3-11(18)7-12(14)17(24)22(9)20-8-10-5-13(19)16(23)15(6-10)25-2/h3-8,23H,1-2H3/b20-8+.
What are the key properties of 6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 467.12 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 155565557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).