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

C24H28BrN3O2 — CID 126327572

IUPAC6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C24H28BrN3O2/c1-5-6-10-22-27-21-12-11-18(25)14-20(21)23(29)28(22)26-15-17-8-7-9-19(13-17)30-16-24(2,3)4/h7-9,11-15H,5-6,10,16H2,1-4H3
InChIKeyGMJXQUKAHAHCSL-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.81
Rot. Bonds7

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

6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126327572) has the molecular formula C24H28BrN3O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126327572
Molecular FormulaC24H28BrN3O2
Molecular Weight470.41 g/mol
Exact Mass469.14
IUPAC Name6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(C)(C)C)c1
InChIInChI=1S/C24H28BrN3O2/c1-5-6-10-22-27-21-12-11-18(25)14-20(21)23(29)28(22)26-15-17-8-7-9-19(13-17)30-16-24(2,3)4/h7-9,11-15H,5-6,10,16H2,1-4H3
InChIKeyGMJXQUKAHAHCSL-UHFFFAOYSA-N
XLogP5.81
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.81
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

methyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126331456
6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
CID 126329527
6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126334010
6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126281519
6-bromo-2-butyl-3-[[3-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126322169
6-bromo-3-[(3-ethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287570
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126315348
6-bromo-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332562
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126325051
6-bromo-3-[[3-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126316193
6-bromo-3-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126322038
6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126320845

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126327572) is 6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(C)(C)C)c1.
What is the InChIKey of 6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is GMJXQUKAHAHCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O2/c1-5-6-10-22-27-21-12-11-18(25)14-20(21)23(29)28(22)26-15-17-8-7-9-19(13-17)30-16-24(2,3)4/h7-9,11-15H,5-6,10,16H2,1-4H3.
What are the key properties of 6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 470.41 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126327572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).