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

C17H13BrIN3O3 — CID 171353608

IUPAC6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(/C=N/n2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O
InChIInChI=1S/C17H13BrIN3O3/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+
InChIKeyHRFSOGGJGQQVFB-DNTJNYDQSA-N
MW514.12 g/mol
LogP3.67
Rot. Bonds3

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

6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 171353608) has the molecular formula C17H13BrIN3O3 and a molecular weight of 514.12 g/mol. Its IUPAC name is 6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID171353608
Molecular FormulaC17H13BrIN3O3
Molecular Weight514.12 g/mol
Exact Mass512.92
IUPAC Name6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(/C=N/n2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O
InChIInChI=1S/C17H13BrIN3O3/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+
InChIKeyHRFSOGGJGQQVFB-DNTJNYDQSA-N
XLogP3.67
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.12
LogP ≤ 53.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6894412
3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6904442
3-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-propylquinazolin-4-one
CID 135449585
3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135562884
(2E)-2-[(2Z)-2-(3-bromanyl-5-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)ethylidene]-1H-quinazolin-4-one
CID 135676942
3-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135576467
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135691281
3-(4-Bromo-3-methylphenyl)-2-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one
CID 135437037
(e)-3-((2-Hydroxy-3-methoxybenzylidene)amino)-2-methylquinazolin-4(3h)-one
CID 135449582
(6E)-2-bromo-6-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 136184515
(E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 11048259
(E)-N'-[(6-bromo-4-oxo-3-phenylquinazolin-2-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enehydrazide
CID 11081912

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 171353608) is 6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is COc1cc(/C=N/n2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O.
What is the InChIKey of 6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is HRFSOGGJGQQVFB-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H13BrIN3O3/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)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 514.12 g/mol, XLogP of 3.67, 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)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 171353608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).