6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one

C18H14BrCl2N3O — CID 126322458

IUPAC6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14BrCl2N3O/c1-2-3-17-23-16-7-5-12(19)9-13(16)18(25)24(17)22-10-11-4-6-14(20)15(21)8-11/h4-10H,2-3H2,1H3
InChIKeyPTIBPAIQIBLKPQ-UHFFFAOYSA-N
MW439.14 g/mol
LogP5.30
Rot. Bonds4

About 6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126322458) has the molecular formula C18H14BrCl2N3O and a molecular weight of 439.14 g/mol. Its IUPAC name is 6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one
PubChem CID126322458
Molecular FormulaC18H14BrCl2N3O
Molecular Weight439.14 g/mol
Exact Mass436.97
IUPAC Name6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H14BrCl2N3O/c1-2-3-17-23-16-7-5-12(19)9-13(16)18(25)24(17)22-10-11-4-6-14(20)15(21)8-11/h4-10H,2-3H2,1H3
InChIKeyPTIBPAIQIBLKPQ-UHFFFAOYSA-N
XLogP5.30
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.14
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328898
6-bromo-3-[(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126316326
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126325578
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3,5-dichlorophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126343424
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
6-bromo-3-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332796
3-(1,3-benzodioxol-5-ylmethylideneamino)-6-bromo-2-propylquinazolin-4-one
CID 126333404
6-bromo-3-[[3,5-dichloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126326740
6-bromo-3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126329019
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126320158
methyl (2R)-2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,6-dichlorophenoxy]propanoate
CID 126316306

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one (CID 126322458) is 6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is PTIBPAIQIBLKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2N3O/c1-2-3-17-23-16-7-5-12(19)9-13(16)18(25)24(17)22-10-11-4-6-14(20)15(21)8-11/h4-10H,2-3H2,1H3.
What are the key properties of 6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 439.14 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126322458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).