6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C26H22BrCl2N3O2 — CID 126300103

IUPAC6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H22BrCl2N3O2/c1-26(2,3)25-31-23-10-8-18(27)12-21(23)24(33)32(25)30-14-16-5-4-6-20(11-16)34-15-17-7-9-19(28)13-22(17)29/h4-14H,15H2,1-3H3
InChIKeyMMWPXHBNKXEKON-UHFFFAOYSA-N
MW559.29 g/mol
LogP7.22
Rot. Bonds5

About 6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126300103) has the molecular formula C26H22BrCl2N3O2 and a molecular weight of 559.29 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126300103
Molecular FormulaC26H22BrCl2N3O2
Molecular Weight559.29 g/mol
Exact Mass557.03
IUPAC Name6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H22BrCl2N3O2/c1-26(2,3)25-31-23-10-8-18(27)12-21(23)24(33)32(25)30-14-16-5-4-6-20(11-16)34-15-17-7-9-19(28)13-22(17)29/h4-14H,15H2,1-3H3
InChIKeyMMWPXHBNKXEKON-UHFFFAOYSA-N
XLogP7.22
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.29
LogP ≤ 57.22
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-tert-butyl-3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126300073
6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126281519
6-bromo-3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126282589
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126283849
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298712
6-bromo-2-tert-butyl-3-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126282373
6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126280113
6-bromo-3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126291344
2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126281783
6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126322038
6-bromo-3-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126308669
6-bromo-3-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126326740

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126300103) is 6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is MMWPXHBNKXEKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2N3O2/c1-26(2,3)25-31-23-10-8-18(27)12-21(23)24(33)32(25)30-14-16-5-4-6-20(11-16)34-15-17-7-9-19(28)13-22(17)29/h4-14H,15H2,1-3H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 559.29 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126300103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).