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

C27H25BrClN3O3 — CID 126298943

IUPAC6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H25BrClN3O3/c1-27(2,3)26-31-22-13-10-19(28)14-21(22)25(33)32(26)30-15-18-6-5-7-23(34-4)24(18)35-16-17-8-11-20(29)12-9-17/h5-15H,16H2,1-4H3
InChIKeyVMUJZELCUNJEDJ-UHFFFAOYSA-N
MW554.87 g/mol
LogP6.58
Rot. Bonds6

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

6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126298943) has the molecular formula C27H25BrClN3O3 and a molecular weight of 554.87 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126298943
Molecular FormulaC27H25BrClN3O3
Molecular Weight554.87 g/mol
Exact Mass553.08
IUPAC Name6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCOc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C27H25BrClN3O3/c1-27(2,3)26-31-22-13-10-19(28)14-21(22)25(33)32(26)30-15-18-6-5-7-23(34-4)24(18)35-16-17-8-11-20(29)12-9-17/h5-15H,16H2,1-4H3
InChIKeyVMUJZELCUNJEDJ-UHFFFAOYSA-N
XLogP6.58
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.87
LogP ≤ 56.58
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-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126309343
6-bromo-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126307638
6-bromo-3-[[2-[(4-bromophenyl)methoxy]-5-chloro-3-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126295046
6-bromo-3-[[2-bromo-3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313823
6-bromo-2-tert-butyl-3-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126282373
6-bromo-2-tert-butyl-3-[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126294207
6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126310696
6-bromo-2-tert-butyl-3-[[5-chloro-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126302619
6-bromo-2-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126316239
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126297642
6-bromo-3-[[2-bromo-3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126308832
6-bromo-3-[[3-bromo-2-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304505

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one (CID 126298943) is 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is VMUJZELCUNJEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O3/c1-27(2,3)26-31-22-13-10-19(28)14-21(22)25(33)32(26)30-15-18-6-5-7-23(34-4)24(18)35-16-17-8-11-20(29)12-9-17/h5-15H,16H2,1-4H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 554.87 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126298943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).