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

C27H24Br2FN3O3 — CID 126323409

IUPAC6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccccc2F)cc1Br
InChIInChI=1S/C27H24Br2FN3O3/c1-3-4-9-26-32-23-11-10-19(28)13-20(23)27(34)33(26)31-15-18-12-24(35-2)25(14-21(18)29)36-16-17-7-5-6-8-22(17)30/h5-8,10-15H,3-4,9,16H2,1-2H3
InChIKeyTWKGPPYGHUGTGU-UHFFFAOYSA-N
MW617.31 g/mol
LogP6.87
Rot. Bonds9

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

6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126323409) has the molecular formula C27H24Br2FN3O3 and a molecular weight of 617.31 g/mol. Its IUPAC name is 6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126323409
Molecular FormulaC27H24Br2FN3O3
Molecular Weight617.31 g/mol
Exact Mass615.02
IUPAC Name6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccccc2F)cc1Br
InChIInChI=1S/C27H24Br2FN3O3/c1-3-4-9-26-32-23-11-10-19(28)13-20(23)27(34)33(26)31-15-18-12-24(35-2)25(14-21(18)29)36-16-17-7-5-6-8-22(17)30/h5-8,10-15H,3-4,9,16H2,1-2H3
InChIKeyTWKGPPYGHUGTGU-UHFFFAOYSA-N
XLogP6.87
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.31
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318436
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126338153
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318253
6-bromo-3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126327530
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126321635
6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126314944
6-bromo-3-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126318328
3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126406129
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325715
6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317045
2-[5-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 126325970

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126323409) is 6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccccc2F)cc1Br.
What is the InChIKey of 6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is TWKGPPYGHUGTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2FN3O3/c1-3-4-9-26-32-23-11-10-19(28)13-20(23)27(34)33(26)31-15-18-12-24(35-2)25(14-21(18)29)36-16-17-7-5-6-8-22(17)30/h5-8,10-15H,3-4,9,16H2,1-2H3.
What are the key properties of 6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 617.31 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126323409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).