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

C26H23BrClN3O2 — CID 126309343

IUPAC6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H23BrClN3O2/c1-26(2,3)25-30-22-13-10-19(27)14-21(22)24(32)31(25)29-15-18-6-4-5-7-23(18)33-16-17-8-11-20(28)12-9-17/h4-15H,16H2,1-3H3
InChIKeyGNPBZBVFTZTXDW-UHFFFAOYSA-N
MW524.85 g/mol
LogP6.57
Rot. Bonds5

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

6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126309343) has the molecular formula C26H23BrClN3O2 and a molecular weight of 524.85 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126309343
Molecular FormulaC26H23BrClN3O2
Molecular Weight524.85 g/mol
Exact Mass523.07
IUPAC Name6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H23BrClN3O2/c1-26(2,3)25-30-22-13-10-19(27)14-21(22)24(32)31(25)29-15-18-6-4-5-7-23(18)33-16-17-8-11-20(28)12-9-17/h4-15H,16H2,1-3H3
InChIKeyGNPBZBVFTZTXDW-UHFFFAOYSA-N
XLogP6.57
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.85
LogP ≤ 56.57
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

4-[[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126307833
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298943
6-bromo-2-[(2R)-butan-2-yl]-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126318506
6-bromo-3-[[2-bromo-3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313823
6-bromo-3-[[3-bromo-2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304505
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126295046
6-bromo-2-tert-butyl-3-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]quinazolin-4-one
CID 126311950
6-bromo-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126295770
6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126302619
ethyl 2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126301754
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303292
4-[[2-bromo-6-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]methyl]benzoic acid
CID 126291510

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126309343) is 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is GNPBZBVFTZTXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrClN3O2/c1-26(2,3)25-30-22-13-10-19(27)14-21(22)24(32)31(25)29-15-18-6-4-5-7-23(18)33-16-17-8-11-20(28)12-9-17/h4-15H,16H2,1-3H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 524.85 g/mol, XLogP of 6.57, 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-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126309343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).