6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one

C20H19Br2N3O2 — CID 126338375

IUPAC6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C20H19Br2N3O2/c1-3-4-5-19-24-17-8-7-14(21)11-15(17)20(26)25(19)23-12-13-6-9-18(27-2)16(22)10-13/h6-12H,3-5H2,1-2H3
InChIKeyGJAQXXZCFVSFPG-UHFFFAOYSA-N
MW493.20 g/mol
LogP5.15
Rot. Bonds6

About 6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126338375) has the molecular formula C20H19Br2N3O2 and a molecular weight of 493.20 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
PubChem CID126338375
Molecular FormulaC20H19Br2N3O2
Molecular Weight493.20 g/mol
Exact Mass490.98
IUPAC Name6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C20H19Br2N3O2/c1-3-4-5-19-24-17-8-7-14(21)11-15(17)20(26)25(19)23-12-13-6-9-18(27-2)16(22)10-13/h6-12H,3-5H2,1-2H3
InChIKeyGJAQXXZCFVSFPG-UHFFFAOYSA-N
XLogP5.15
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.20
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160340
6-bromo-3-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332214
6-bromo-2-butyl-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333981
6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126329212
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 126328855
6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126329019
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126323396
6-bromo-3-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126321017
6-bromo-2-butyl-3-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126330459
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126338187

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one (CID 126338375) is 6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is GJAQXXZCFVSFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Br2N3O2/c1-3-4-5-19-24-17-8-7-14(21)11-15(17)20(26)25(19)23-12-13-6-9-18(27-2)16(22)10-13/h6-12H,3-5H2,1-2H3.
What are the key properties of 6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 493.20 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126338375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).