6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

C26H21Br2ClFN3O2 — CID 126318253

IUPAC6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C26H21Br2ClFN3O2/c1-2-3-8-24-32-23-10-9-18(27)12-20(23)26(34)33(24)31-14-17-11-19(29)13-21(28)25(17)35-15-16-6-4-5-7-22(16)30/h4-7,9-14H,2-3,8,15H2,1H3
InChIKeyJLLWDFHPGUIAFY-UHFFFAOYSA-N
MW621.73 g/mol
LogP7.52
Rot. Bonds8

About 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126318253) has the molecular formula C26H21Br2ClFN3O2 and a molecular weight of 621.73 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126318253
Molecular FormulaC26H21Br2ClFN3O2
Molecular Weight621.73 g/mol
Exact Mass618.97
IUPAC Name6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C26H21Br2ClFN3O2/c1-2-3-8-24-32-23-10-9-18(27)12-20(23)26(34)33(24)31-14-17-11-19(29)13-21(28)25(17)35-15-16-6-4-5-7-22(16)30/h4-7,9-14H,2-3,8,15H2,1H3
InChIKeyJLLWDFHPGUIAFY-UHFFFAOYSA-N
XLogP7.52
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.73
LogP ≤ 57.52
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-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126340701
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126342619
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126321635
6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126323409
4-[[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126329230
6-bromo-3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313155
6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126323975
6-bromo-3-[[5-chloro-2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126285070
2-[2-bromo-6-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126328776
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126338446
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325715
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126318253) is 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is JLLWDFHPGUIAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br2ClFN3O2/c1-2-3-8-24-32-23-10-9-18(27)12-20(23)26(34)33(24)31-14-17-11-19(29)13-21(28)25(17)35-15-16-6-4-5-7-22(16)30/h4-7,9-14H,2-3,8,15H2,1H3.
What are the key properties of 6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 621.73 g/mol, XLogP of 7.52, 8 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-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126318253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).