2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one

C25H22IN3O2 — CID 4551242

IUPAC2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(C=Cc2ccc(N(C)C)cc2)nc2ccc(I)cc2c1=O
InChIInChI=1S/C25H22IN3O2/c1-28(2)19-12-8-17(9-13-19)10-15-24-27-21-14-11-18(26)16-20(21)25(30)29(24)22-6-4-5-7-23(22)31-3/h4-16H,1-3H3
InChIKeyRJMYMAHAPNNCON-UHFFFAOYSA-N
MW523.37 g/mol
LogP5.24
Rot. Bonds5

About 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one

2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one (PubChem CID 4551242) has the molecular formula C25H22IN3O2 and a molecular weight of 523.37 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one
PubChem CID4551242
Molecular FormulaC25H22IN3O2
Molecular Weight523.37 g/mol
Exact Mass523.08
IUPAC Name2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccccc1-n1c(C=Cc2ccc(N(C)C)cc2)nc2ccc(I)cc2c1=O
InChIInChI=1S/C25H22IN3O2/c1-28(2)19-12-8-17(9-13-19)10-15-24-27-21-14-11-18(26)16-20(21)25(30)29(24)22-6-4-5-7-23(22)31-3/h4-16H,1-3H3
InChIKeyRJMYMAHAPNNCON-UHFFFAOYSA-N
XLogP5.24
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.37
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)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

3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one
CID 5091520
3-(2-chlorophenyl)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 3737871
6-iodo-2-[(E)-2-(5-methoxy-1H-indol-3-yl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 135614680
2-[2-(4-fluorophenyl)ethenyl]-6-iodo-3-naphthalen-1-ylquinazolin-4-one
CID 5209750
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569
6-bromo-3-(2-methoxyphenyl)-2-[2-(4-nitrophenyl)ethenyl]quinazolin-4-one
CID 2981193
3-(2-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]quinazolin-4-one
CID 2902132
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
2-[(Z)-2-(3-bromophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 92912522
2-[(Z)-2-(2-chlorophenyl)ethenyl]-3-(2-methoxyphenyl)quinazolin-4-one
CID 7334797
2-[2-[4-(dimethylamino)phenyl]ethenyl]-3-(2-nitrophenyl)quinazolin-4-one
CID 2876177

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one (CID 4551242) is 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one is COc1ccccc1-n1c(C=Cc2ccc(N(C)C)cc2)nc2ccc(I)cc2c1=O.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one?
The InChIKey is RJMYMAHAPNNCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22IN3O2/c1-28(2)19-12-8-17(9-13-19)10-15-24-27-21-14-11-18(26)16-20(21)25(30)29(24)22-6-4-5-7-23(22)31-3/h4-16H,1-3H3.
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one?
2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one has a molecular weight of 523.37 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodo-3-(2-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 4551242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).