2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one

C21H14ClN5O — CID 11165130

IUPAC2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one
SMILESO=c1c2ccccc2nc(Nc2ccc(Cl)cc2)n1N=C=Nc1ccccc1
InChIInChI=1S/C21H14ClN5O/c22-15-10-12-17(13-11-15)25-21-26-19-9-5-4-8-18(19)20(28)27(21)24-14-23-16-6-2-1-3-7-16/h1-13H,(H,25,26)
InChIKeyXPFXYVVSXPJNMG-UHFFFAOYSA-N
MW387.83 g/mol
LogP5.06
Rot. Bonds4

About 2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one

2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one (PubChem CID 11165130) has the molecular formula C21H14ClN5O and a molecular weight of 387.83 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one
PubChem CID11165130
Molecular FormulaC21H14ClN5O
Molecular Weight387.83 g/mol
Exact Mass387.09
IUPAC Name2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one
SMILESO=c1c2ccccc2nc(Nc2ccc(Cl)cc2)n1N=C=Nc1ccccc1
InChIInChI=1S/C21H14ClN5O/c22-15-10-12-17(13-11-15)25-21-26-19-9-5-4-8-18(19)20(28)27(21)24-14-23-16-6-2-1-3-7-16/h1-13H,(H,25,26)
InChIKeyXPFXYVVSXPJNMG-UHFFFAOYSA-N
XLogP5.06
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.83
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloroanilino)-3-[(triphenyl-λ5-phosphanylidene)amino]quinazolin-4-one
CID 11318793
2-(4-chloroanilino)-3-(2-hydroxyethyl)quinazolin-4-one
CID 74766058
2-(4-chloroanilino)-3-(4-chlorophenyl)-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 11339207
6-(4-chloroanilino)-3-thiophen-2-yl-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912917
6-(4-chloroanilino)-3-(4-methylphenyl)-[1,2,4]triazino[2,3-c]quinazolin-2-one
CID 71912955
2-chloro-N-(4-chlorophenyl)quinazolin-4-amine
CID 22692704
2-anilino-3-propylquinazolin-4-one
CID 10901968
2-[2-(4-chloroanilino)-4-methyl-1,3-thiazol-5-yl]-3-phenylquinazolin-4-one
CID 42631932
N-(4-chlorophenyl)-1-ethylbenzimidazol-2-amine
CID 924403
2-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983439
1-(4-chlorophenyl)-3-[(3-methyl-4-oxoquinazolin-2-yl)methyl]urea
CID 110352028
2-[(2Z)-2-[1-(4-chlorophenyl)propylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983579

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one?
The IUPAC name of 2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one (CID 11165130) is 2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one.
What is the SMILES notation for 2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one?
The canonical SMILES for 2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one is O=c1c2ccccc2nc(Nc2ccc(Cl)cc2)n1N=C=Nc1ccccc1.
What is the InChIKey of 2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one?
The InChIKey is XPFXYVVSXPJNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O/c22-15-10-12-17(13-11-15)25-21-26-19-9-5-4-8-18(19)20(28)27(21)24-14-23-16-6-2-1-3-7-16/h1-13H,(H,25,26).
What are the key properties of 2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one?
2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one has a molecular weight of 387.83 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-3-(phenyliminomethylideneamino)quinazolin-4-one is sourced from PubChem (CID 11165130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).