6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one

C19H17BrClN3O — CID 126329248

IUPAC6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H17BrClN3O/c1-2-3-4-18-23-17-10-7-14(20)11-16(17)19(25)24(18)22-12-13-5-8-15(21)9-6-13/h5-12H,2-4H2,1H3
InChIKeyNFRAFMVZLDPHOJ-UHFFFAOYSA-N
MW418.72 g/mol
LogP5.04
Rot. Bonds5

About 6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126329248) has the molecular formula C19H17BrClN3O and a molecular weight of 418.72 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
PubChem CID126329248
Molecular FormulaC19H17BrClN3O
Molecular Weight418.72 g/mol
Exact Mass417.02
IUPAC Name6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H17BrClN3O/c1-2-3-4-18-23-17-10-7-14(20)11-16(17)19(25)24(18)22-12-13-5-8-15(21)9-6-13/h5-12H,2-4H2,1H3
InChIKeyNFRAFMVZLDPHOJ-UHFFFAOYSA-N
XLogP5.04
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.72
LogP ≤ 55.04
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-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
6-bromo-3-[(3,4-dichlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126322458
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126332392
6-bromo-3-[[4-[(2R)-butan-2-yl]oxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126327054
6-bromo-2-butyl-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126319284
6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
6-bromo-3-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126320158
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160340
6-bromo-2-butyl-3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]quinazolin-4-one
CID 126323473

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one (CID 126329248) is 6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1.
What is the InChIKey of 6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is NFRAFMVZLDPHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O/c1-2-3-4-18-23-17-10-7-14(20)11-16(17)19(25)24(18)22-12-13-5-8-15(21)9-6-13/h5-12H,2-4H2,1H3.
What are the key properties of 6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 418.72 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126329248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).