6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one

C23H18Br2FN3O2 — CID 126316430

IUPAC6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Br)cc2F)o1
InChIInChI=1S/C23H18Br2FN3O2/c1-2-3-4-22-28-20-9-6-14(24)11-18(20)23(30)29(22)27-13-16-7-10-21(31-16)17-8-5-15(25)12-19(17)26/h5-13H,2-4H2,1H3
InChIKeyTUVQPGMEOULVEY-UHFFFAOYSA-N
MW547.22 g/mol
LogP6.55
Rot. Bonds6

About 6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126316430) has the molecular formula C23H18Br2FN3O2 and a molecular weight of 547.22 g/mol. Its IUPAC name is 6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126316430
Molecular FormulaC23H18Br2FN3O2
Molecular Weight547.22 g/mol
Exact Mass544.97
IUPAC Name6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Br)cc2F)o1
InChIInChI=1S/C23H18Br2FN3O2/c1-2-3-4-22-28-20-9-6-14(24)11-18(20)23(30)29(22)27-13-16-7-10-21(31-16)17-8-5-15(25)12-19(17)26/h5-13H,2-4H2,1H3
InChIKeyTUVQPGMEOULVEY-UHFFFAOYSA-N
XLogP6.55
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.22
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126308147
5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid
CID 126318251
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126318023
6-bromo-2-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126330407
6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126337813
6-bromo-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126282492
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
6-bromo-3-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307042
6-bromo-3-[(4-chlorophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328161
6-bromo-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126284398

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one (CID 126316430) is 6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Br)cc2F)o1.
What is the InChIKey of 6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is TUVQPGMEOULVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2FN3O2/c1-2-3-4-22-28-20-9-6-14(24)11-18(20)23(30)29(22)27-13-16-7-10-21(31-16)17-8-5-15(25)12-19(17)26/h5-13H,2-4H2,1H3.
What are the key properties of 6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 547.22 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126316430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).