3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile

C21H12Cl2N4O — CID 162495453

IUPAC3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C21H12Cl2N4O/c22-14-7-9-18-16(11-14)20(28)27(15-4-2-1-3-5-15)21(25-18)26-19-8-6-13(12-24)10-17(19)23/h1-11H,(H,25,26)
InChIKeyPMCYRWBANAHUOD-UHFFFAOYSA-N
MW407.26 g/mol
LogP5.31
Rot. Bonds3

About 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile

3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile (PubChem CID 162495453) has the molecular formula C21H12Cl2N4O and a molecular weight of 407.26 g/mol. Its IUPAC name is 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile
PubChem CID162495453
Molecular FormulaC21H12Cl2N4O
Molecular Weight407.26 g/mol
Exact Mass406.04
IUPAC Name3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C21H12Cl2N4O/c22-14-7-9-18-16(11-14)20(28)27(15-4-2-1-3-5-15)21(25-18)26-19-8-6-13(12-24)10-17(19)23/h1-11H,(H,25,26)
InChIKeyPMCYRWBANAHUOD-UHFFFAOYSA-N
XLogP5.31
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.26
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile 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-chloro-3-phenyl-2-(pyrimidin-2-ylamino)quinazolin-4-one
CID 162498529
2-[2-chloro-4-(hydroxymethyl)anilino]-6-fluoro-3-phenylquinazolin-4-one
CID 162495443
3-(2-fluorophenyl)-4-oxo-2-(pyridin-3-ylamino)quinazoline-6-carbonitrile
CID 166807393
2-[(5-chloro-3-pyridinyl)amino]-6-fluoro-3-phenylquinazolin-4-one
CID 156896984
3-chloro-4-(3-chloroanilino)benzonitrile
CID 63510074
6-chloro-N,1-diphenylbenzimidazol-2-amine
CID 46854683
4-[(6-bromo-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107809610
3-benzyl-6-chloro-2-hydrazinylquinazolin-4-one
CID 22609425
3-chloro-4-(3,5-dichloroanilino)benzonitrile
CID 63509890
2-(2,4-dichloroanilino)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 4660706
6-(2-chloro-4-cyanoanilino)pyridine-2-carboxylic acid
CID 107808831
N-(2,4-dichlorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 4282090

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile (CID 162495453) is 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2nc3ccc(Cl)cc3c(=O)n2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile?
The InChIKey is PMCYRWBANAHUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N4O/c22-14-7-9-18-16(11-14)20(28)27(15-4-2-1-3-5-15)21(25-18)26-19-8-6-13(12-24)10-17(19)23/h1-11H,(H,25,26).
What are the key properties of 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile?
3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile has a molecular weight of 407.26 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(6-chloro-4-oxo-3-phenylquinazolin-2-yl)amino]benzonitrile is sourced from PubChem (CID 162495453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).