6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one

C16H10BrI2N3O2 — CID 137125747

IUPAC6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C16H10BrI2N3O2/c1-8-21-14-3-2-10(17)6-11(14)16(24)22(8)20-7-9-4-12(18)15(23)13(19)5-9/h2-7,23H,1H3
InChIKeyJSFKDXBAOFMJAS-UHFFFAOYSA-N
MW609.99 g/mol
LogP4.26
Rot. Bonds2

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

6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 137125747) has the molecular formula C16H10BrI2N3O2 and a molecular weight of 609.99 g/mol. Its IUPAC name is 6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID137125747
Molecular FormulaC16H10BrI2N3O2
Molecular Weight609.99 g/mol
Exact Mass608.80
IUPAC Name6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(I)c1
InChIInChI=1S/C16H10BrI2N3O2/c1-8-21-14-3-2-10(17)6-11(14)16(24)22(8)20-7-9-4-12(18)15(23)13(19)5-9/h2-7,23H,1H3
InChIKeyJSFKDXBAOFMJAS-UHFFFAOYSA-N
XLogP4.26
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.99
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-bromo-3-[(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137125807
6-bromo-3-[(E)-(4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135926154
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126312686
ethyl 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetate
CID 126308081
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]propanoate
CID 126289400
6-bromo-3-[(4-fluorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126307039
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 74406616
6-bromo-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137089995
2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetamide
CID 126287456
(2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126311396
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126289190
6-bromo-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126288143

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one (CID 137125747) is 6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(I)c1.
What is the InChIKey of 6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is JSFKDXBAOFMJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrI2N3O2/c1-8-21-14-3-2-10(17)6-11(14)16(24)22(8)20-7-9-4-12(18)15(23)13(19)5-9/h2-7,23H,1H3.
What are the key properties of 6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 609.99 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4-hydroxy-3,5-diiodophenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 137125747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).