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

C21H14Br2FN3O2 — CID 126308147

IUPAC6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2Br)o1
InChIInChI=1S/C21H14Br2FN3O2/c1-2-20-26-18-7-3-12(22)9-16(18)21(28)27(20)25-11-14-5-8-19(29-14)15-6-4-13(24)10-17(15)23/h3-11H,2H2,1H3
InChIKeyCMNBIMKCXYOFJC-UHFFFAOYSA-N
MW519.17 g/mol
LogP5.77
Rot. Bonds4

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

6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126308147) has the molecular formula C21H14Br2FN3O2 and a molecular weight of 519.17 g/mol. Its IUPAC name is 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126308147
Molecular FormulaC21H14Br2FN3O2
Molecular Weight519.17 g/mol
Exact Mass516.94
IUPAC Name6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2Br)o1
InChIInChI=1S/C21H14Br2FN3O2/c1-2-20-26-18-7-3-12(22)9-16(18)21(28)27(20)25-11-14-5-8-19(29-14)15-6-4-13(24)10-17(15)23/h3-11H,2H2,1H3
InChIKeyCMNBIMKCXYOFJC-UHFFFAOYSA-N
XLogP5.77
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.17
LogP ≤ 55.77
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-[(2S)-butan-2-yl]quinazolin-4-one
CID 126337813
6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one
CID 126316430
6-bromo-3-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307042
6-bromo-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126282492
6-bromo-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126284398
3-[5-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzoic acid
CID 126302722
6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126291154
6-bromo-2-ethyl-3-[(4-iodophenyl)methylideneamino]quinazolin-4-one
CID 126311780
6-bromo-2-ethyl-3-[(4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126290715
4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 126284349
2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126327925
6-bromo-3-[[3-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126308423

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one (CID 126308147) is 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2Br)o1.
What is the InChIKey of 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is CMNBIMKCXYOFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2FN3O2/c1-2-20-26-18-7-3-12(22)9-16(18)21(28)27(20)25-11-14-5-8-19(29-14)15-6-4-13(24)10-17(15)23/h3-11H,2H2,1H3.
What are the key properties of 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 519.17 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126308147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).