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

C21H18Br3N3O2 — CID 137160443

IUPAC6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C21H18Br3N3O2/c22-14-6-7-18-15(10-14)21(29)27(20(26-18)13-4-2-1-3-5-13)25-11-12-8-16(23)19(28)17(24)9-12/h6-11,13,28H,1-5H2
InChIKeyPFBKTQNNXSXGBQ-UHFFFAOYSA-N
MW584.11 g/mol
LogP6.32
Rot. Bonds3

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

6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 137160443) has the molecular formula C21H18Br3N3O2 and a molecular weight of 584.11 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID137160443
Molecular FormulaC21H18Br3N3O2
Molecular Weight584.11 g/mol
Exact Mass580.89
IUPAC Name6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
SMILESO=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C21H18Br3N3O2/c22-14-6-7-18-15(10-14)21(29)27(20(26-18)13-4-2-1-3-5-13)25-11-12-8-16(23)19(28)17(24)9-12/h6-11,13,28H,1-5H2
InChIKeyPFBKTQNNXSXGBQ-UHFFFAOYSA-N
XLogP6.32
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.11
LogP ≤ 56.32
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'}

Analyze 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one with MolForge

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Related Compounds

6-bromo-3-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 137160399
6-bromo-2-cyclohexyl-3-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 126316882
2-[2,6-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126333799
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249
6-bromo-2-cyclohexyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160436
6-bromo-2-cyclohexyl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126319574
6-bromo-2-cyclohexyl-3-[(4-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126323393
[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenyl] acetate
CID 126315769
2-[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]acetamide
CID 126323249
methyl 2-[2-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126308594

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one (CID 137160443) is 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one is O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is PFBKTQNNXSXGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br3N3O2/c22-14-6-7-18-15(10-14)21(29)27(20(26-18)13-4-2-1-3-5-13)25-11-12-8-16(23)19(28)17(24)9-12/h6-11,13,28H,1-5H2.
What are the key properties of 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 584.11 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 137160443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).