6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one

C16H10Br3N3O2 — CID 155516933

IUPAC6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H10Br3N3O2/c1-8-21-14-3-2-10(17)5-12(14)16(24)22(8)20-7-9-4-11(18)6-13(19)15(9)23/h2-7,23H,1H3/b20-7+
InChIKeyYBMNSJFUKXWMDF-IFRROFPPSA-N
MW515.99 g/mol
LogP4.58
Rot. Bonds2

About 6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 155516933) has the molecular formula C16H10Br3N3O2 and a molecular weight of 515.99 g/mol. Its IUPAC name is 6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID155516933
Molecular FormulaC16H10Br3N3O2
Molecular Weight515.99 g/mol
Exact Mass512.83
IUPAC Name6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C16H10Br3N3O2/c1-8-21-14-3-2-10(17)5-12(14)16(24)22(8)20-7-9-4-11(18)6-13(19)15(9)23/h2-7,23H,1H3/b20-7+
InChIKeyYBMNSJFUKXWMDF-IFRROFPPSA-N
XLogP4.58
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-phenyl-4(3H)-quinazolinone
CID 135539638
3-{[(2-Hydroxyphenyl)methylidene]amino}-2-methyl-3,4-dihydroquinazolin-4-one
CID 135446665
2-[2-(5-bromo-2-hydroxyphenyl)vinyl]-3-(2-hydroxyethyl)-4(3H)-quinazolinone
CID 135588678
3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 6904442
2-[2-(5-Bromo-2-hydroxy-phenyl)-vinyl]-3-ethyl-3H-quinazolin-4-one
CID 135439014
3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449601
3-{[(E)-(5-bromo-2-hydroxyphenyl)methylidene]amino}-2-methylquinazolin-4(3H)-one
CID 135576466
3-{[(E)-(4-hydroxyphenyl)methylidene]amino}-2-methylquinazolin-4(3H)-one
CID 135415379
2-[2-(5-bromo-2-hydroxyphenyl)vinyl]-3-(3-hydroxypropyl)-4(3H)-quinazolinone
CID 135531500
3-[(3,5-dibromo-2-hydroxybenzylidene)amino]-2-methyl-4(3H)-quinazolinone
CID 135531547
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135873969
6-bromo-2-(4-hydroxy-3,5-dimethylphenyl)quinazolin-4(3H)-one
CID 136037994

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 155516933) is 6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is YBMNSJFUKXWMDF-IFRROFPPSA-N. The full InChI is InChI=1S/C16H10Br3N3O2/c1-8-21-14-3-2-10(17)5-12(14)16(24)22(8)20-7-9-4-11(18)6-13(19)15(9)23/h2-7,23H,1H3/b20-7+.
What are the key properties of 6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 515.99 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 155516933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).