6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

C22H23Br2N3O3 — CID 126287380

IUPAC6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(C)(C)C
InChIInChI=1S/C22H23Br2N3O3/c1-13-26-18-7-6-15(23)10-16(18)21(28)27(13)25-11-14-8-17(24)20(19(9-14)29-5)30-12-22(2,3)4/h6-11H,12H2,1-5H3
InChIKeyCTGVXMWKXSJTAE-UHFFFAOYSA-N
MW537.25 g/mol
LogP5.55
Rot. Bonds5

About 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126287380) has the molecular formula C22H23Br2N3O3 and a molecular weight of 537.25 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126287380
Molecular FormulaC22H23Br2N3O3
Molecular Weight537.25 g/mol
Exact Mass535.01
IUPAC Name6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(C)(C)C
InChIInChI=1S/C22H23Br2N3O3/c1-13-26-18-7-6-15(23)10-16(18)21(28)27(13)25-11-14-8-17(24)20(19(9-14)29-5)30-12-22(2,3)4/h6-11H,12H2,1-5H3
InChIKeyCTGVXMWKXSJTAE-UHFFFAOYSA-N
XLogP5.55
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.25
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-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-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126300130
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126298881
6-bromo-3-[[4-[(4-bromophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126311347
6-bromo-3-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126304154
6-bromo-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126288143
6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292844
2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126290430
2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126291580
6-bromo-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126299550
6-bromo-3-[[3,5-dimethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126284670
6-bromo-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137089995
6-bromo-3-[[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126306718

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126287380) is 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(C)(C)C.
What is the InChIKey of 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is CTGVXMWKXSJTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2N3O3/c1-13-26-18-7-6-15(23)10-16(18)21(28)27(13)25-11-14-8-17(24)20(19(9-14)29-5)30-12-22(2,3)4/h6-11H,12H2,1-5H3.
What are the key properties of 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 537.25 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126287380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).