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

C24H28BrN3O2 — CID 126281519

IUPAC6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1
InChIInChI=1S/C24H28BrN3O2/c1-23(2,3)15-30-18-9-7-8-16(12-18)14-26-28-21(29)19-13-17(25)10-11-20(19)27-22(28)24(4,5)6/h7-14H,15H2,1-6H3
InChIKeyITUIGBNJLLRNTE-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.76
Rot. Bonds4

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

6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126281519) has the molecular formula C24H28BrN3O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126281519
Molecular FormulaC24H28BrN3O2
Molecular Weight470.41 g/mol
Exact Mass469.14
IUPAC Name6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1
InChIInChI=1S/C24H28BrN3O2/c1-23(2,3)15-30-18-9-7-8-16(12-18)14-26-28-21(29)19-13-17(25)10-11-20(19)27-22(28)24(4,5)6/h7-14H,15H2,1-6H3
InChIKeyITUIGBNJLLRNTE-UHFFFAOYSA-N
XLogP5.76
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.76
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-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126300103
6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126327572
6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126280113
2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126281783
6-bromo-2-tert-butyl-3-[[2-(2,2-dimethylpropoxy)-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126310696
2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126290331
6-bromo-3-[(3-ethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287570
6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126300632
6-bromo-2-tert-butyl-3-[(4-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126307066
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126288296
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126281519) is 6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is CC(C)(C)COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is ITUIGBNJLLRNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O2/c1-23(2,3)15-30-18-9-7-8-16(12-18)14-26-28-21(29)19-13-17(25)10-11-20(19)27-22(28)24(4,5)6/h7-14H,15H2,1-6H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 470.41 g/mol, XLogP of 5.76, 4 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-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126281519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).