6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one

C28H32Br3N3O3 — CID 126322809

IUPAC6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(C)(C)C
InChIInChI=1S/C28H32Br3N3O3/c1-5-36-22-13-18(23(30)24(31)25(22)37-16-28(2,3)4)15-32-34-26(17-9-7-6-8-10-17)33-21-12-11-19(29)14-20(21)27(34)35/h11-15,17H,5-10,16H2,1-4H3
InChIKeyZFARDGIJXYRFFZ-UHFFFAOYSA-N
MW698.29 g/mol
LogP8.44
Rot. Bonds7

About 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126322809) has the molecular formula C28H32Br3N3O3 and a molecular weight of 698.29 g/mol. Its IUPAC name is 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
PubChem CID126322809
Molecular FormulaC28H32Br3N3O3
Molecular Weight698.29 g/mol
Exact Mass695.00
IUPAC Name6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(C)(C)C
InChIInChI=1S/C28H32Br3N3O3/c1-5-36-22-13-18(23(30)24(31)25(22)37-16-28(2,3)4)15-32-34-26(17-9-7-6-8-10-17)33-21-12-11-19(29)14-20(21)27(34)35/h11-15,17H,5-10,16H2,1-4H3
InChIKeyZFARDGIJXYRFFZ-UHFFFAOYSA-N
XLogP8.44
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.29
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]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-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126343005
6-bromo-2-cyclohexyl-3-[(2,3-dibromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323253
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetate
CID 126329593
(2S)-2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]propanoic acid
CID 126322840
6-bromo-3-[[2-bromo-3-chloro-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126326463
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126312504
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dibromo-5-ethoxyphenyl]methylideneamino]-6-bromo-2-cyclohexylquinazolin-4-one
CID 126331530
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126318249
ethyl 2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126341594
2-[2,3-dibromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126341611
6-bromo-2-cyclohexyl-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126318008
6-bromo-3-[(3-chloro-4-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126319429

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one (CID 126322809) is 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(C)(C)C.
What is the InChIKey of 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
The InChIKey is ZFARDGIJXYRFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Br3N3O3/c1-5-36-22-13-18(23(30)24(31)25(22)37-16-28(2,3)4)15-32-34-26(17-9-7-6-8-10-17)33-21-12-11-19(29)14-20(21)27(34)35/h11-15,17H,5-10,16H2,1-4H3.
What are the key properties of 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 698.29 g/mol, XLogP of 8.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-cyclohexyl-3-[[2,3-dibromo-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126322809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).