6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

C31H35BrN4O — CID 126330245

IUPAC6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCCCc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccc(Br)cc4c3=O)c2C)cc1
InChIInChI=1S/C31H35BrN4O/c1-4-5-9-23-12-15-27(16-13-23)35-21(2)18-25(22(35)3)20-33-36-30(24-10-7-6-8-11-24)34-29-17-14-26(32)19-28(29)31(36)37/h12-20,24H,4-11H2,1-3H3
InChIKeySDDVMGJALDRSRV-UHFFFAOYSA-N
MW559.55 g/mol
LogP7.84
Rot. Bonds7

About 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126330245) has the molecular formula C31H35BrN4O and a molecular weight of 559.55 g/mol. Its IUPAC name is 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126330245
Molecular FormulaC31H35BrN4O
Molecular Weight559.55 g/mol
Exact Mass558.20
IUPAC Name6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESCCCCc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccc(Br)cc4c3=O)c2C)cc1
InChIInChI=1S/C31H35BrN4O/c1-4-5-9-23-12-15-27(16-13-23)35-21(2)18-25(22(35)3)20-33-36-30(24-10-7-6-8-11-24)34-29-17-14-26(32)19-28(29)31(36)37/h12-20,24H,4-11H2,1-3H3
InChIKeySDDVMGJALDRSRV-UHFFFAOYSA-N
XLogP7.84
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-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-cyclohexyl-3-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126321960
6-bromo-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126323092
6-bromo-2-cyclohexyl-3-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323988
6-bromo-2-cyclohexyl-3-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126317559
6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(naphthalen-1-ylmethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126326191
6-bromo-2-cyclohexyl-3-[[2,5-dimethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126330269
2-cyclohexyl-3-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126284064
6-bromo-3-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylquinazolin-4-one
CID 126293560
2-[4-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126338261
6-bromo-2-butyl-3-[[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126325537
6-bromo-2-butyl-3-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]quinazolin-4-one
CID 126323198
6-bromo-3-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126333494

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126330245) is 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is CCCCc1ccc(-n2c(C)cc(C=Nn3c(C4CCCCC4)nc4ccc(Br)cc4c3=O)c2C)cc1.
What is the InChIKey of 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is SDDVMGJALDRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35BrN4O/c1-4-5-9-23-12-15-27(16-13-23)35-21(2)18-25(22(35)3)20-33-36-30(24-10-7-6-8-11-24)34-29-17-14-26(32)19-28(29)31(36)37/h12-20,24H,4-11H2,1-3H3.
What are the key properties of 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 559.55 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126330245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).