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

C24H28BrN3O2 — CID 126334010

IUPAC6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(C)(C)C
InChIInChI=1S/C24H28BrN3O2/c1-5-6-11-22-27-20-13-12-18(25)14-19(20)23(29)28(22)26-15-17-9-7-8-10-21(17)30-16-24(2,3)4/h7-10,12-15H,5-6,11,16H2,1-4H3
InChIKeyXIIGWCROBQRXJM-UHFFFAOYSA-N
MW470.41 g/mol
LogP5.81
Rot. Bonds7

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

6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126334010) has the molecular formula C24H28BrN3O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
PubChem CID126334010
Molecular FormulaC24H28BrN3O2
Molecular Weight470.41 g/mol
Exact Mass469.14
IUPAC Name6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(C)(C)C
InChIInChI=1S/C24H28BrN3O2/c1-5-6-11-22-27-20-13-12-18(25)14-19(20)23(29)28(22)26-15-17-9-7-8-10-21(17)30-16-24(2,3)4/h7-10,12-15H,5-6,11,16H2,1-4H3
InChIKeyXIIGWCROBQRXJM-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

6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126327572
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
CID 126329527
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327828
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325715
6-bromo-2-ethyl-3-[(2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126306350
6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3-ethoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126320845
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126336611
2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126297062
6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126309106

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126334010) is 6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(C)(C)C.
What is the InChIKey of 6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is XIIGWCROBQRXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O2/c1-5-6-11-22-27-20-13-12-18(25)14-19(20)23(29)28(22)26-15-17-9-7-8-10-21(17)30-16-24(2,3)4/h7-10,12-15H,5-6,11,16H2,1-4H3.
What are the key properties of 6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[2-(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-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126334010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).