6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one

C31H28BrN3O2 — CID 126336956

IUPAC6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2cccc(C)c2)ccc2ccccc12
InChIInChI=1S/C31H28BrN3O2/c1-3-4-12-30-34-28-15-14-24(32)18-26(28)31(36)35(30)33-19-27-25-11-6-5-10-23(25)13-16-29(27)37-20-22-9-7-8-21(2)17-22/h5-11,13-19H,3-4,12,20H2,1-2H3
InChIKeyBNEYTZFDCUCJPH-UHFFFAOYSA-N
MW554.49 g/mol
LogP7.42
Rot. Bonds8

About 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one (PubChem CID 126336956) has the molecular formula C31H28BrN3O2 and a molecular weight of 554.49 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
PubChem CID126336956
Molecular FormulaC31H28BrN3O2
Molecular Weight554.49 g/mol
Exact Mass553.14
IUPAC Name6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2cccc(C)c2)ccc2ccccc12
InChIInChI=1S/C31H28BrN3O2/c1-3-4-12-30-34-28-15-14-24(32)18-26(28)31(36)35(30)33-19-27-25-11-6-5-10-23(25)13-16-29(27)37-20-22-9-7-8-21(2)17-22/h5-11,13-19H,3-4,12,20H2,1-2H3
InChIKeyBNEYTZFDCUCJPH-UHFFFAOYSA-N
XLogP7.42
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-2-butyl-3-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126331221
6-bromo-2-butyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126308755
6-bromo-3-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126317045
6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126292473
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126331068
6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126319008
6-bromo-2-ethyl-3-[[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one
CID 126287770
2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide
CID 126327039
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
6-bromo-3-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332140
3-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126327556
6-bromo-3-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126307007

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one (CID 126336956) is 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCc2cccc(C)c2)ccc2ccccc12.
What is the InChIKey of 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?
The InChIKey is BNEYTZFDCUCJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3O2/c1-3-4-12-30-34-28-15-14-24(32)18-26(28)31(36)35(30)33-19-27-25-11-6-5-10-23(25)13-16-29(27)37-20-22-9-7-8-21(2)17-22/h5-11,13-19H,3-4,12,20H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one has a molecular weight of 554.49 g/mol, XLogP of 7.42, 8 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-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126336956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).