6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one

C24H26BrI2N3O2 — CID 126329527

IUPAC6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(C)(C)C)c(I)c1
InChIInChI=1S/C24H26BrI2N3O2/c1-5-6-7-21-29-20-9-8-16(25)12-17(20)23(31)30(21)28-13-15-10-18(26)22(19(27)11-15)32-14-24(2,3)4/h8-13H,5-7,14H2,1-4H3
InChIKeyNYBDOACECUFBHZ-UHFFFAOYSA-N
MW722.20 g/mol
LogP7.02
Rot. Bonds7

About 6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126329527) has the molecular formula C24H26BrI2N3O2 and a molecular weight of 722.20 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
PubChem CID126329527
Molecular FormulaC24H26BrI2N3O2
Molecular Weight722.20 g/mol
Exact Mass720.93
IUPAC Name6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(C)(C)C)c(I)c1
InChIInChI=1S/C24H26BrI2N3O2/c1-5-6-7-21-29-20-9-8-16(25)12-17(20)23(31)30(21)28-13-15-10-18(26)22(19(27)11-15)32-14-24(2,3)4/h8-13H,5-7,14H2,1-4H3
InChIKeyNYBDOACECUFBHZ-UHFFFAOYSA-N
XLogP7.02
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.20
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]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-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]quinazolin-4-one
CID 126323473
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]acetamide
CID 126336546
6-bromo-2-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126327572
6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324099
6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126334010
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
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-diiodo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126318544
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]propanoic acid
CID 126322747
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126316477
2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126324241

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one (CID 126329527) is 6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(C)(C)C)c(I)c1.
What is the InChIKey of 6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is NYBDOACECUFBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrI2N3O2/c1-5-6-7-21-29-20-9-8-16(25)12-17(20)23(31)30(21)28-13-15-10-18(26)22(19(27)11-15)32-14-24(2,3)4/h8-13H,5-7,14H2,1-4H3.
What are the key properties of 6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 722.20 g/mol, XLogP of 7.02, 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-[[4-(2,2-dimethylpropoxy)-3,5-diiodophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126329527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).