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

C24H21Br2N3O2 — CID 126291154

IUPAC6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCc1ccc(-c2ccc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)c(Br)c1
InChIInChI=1S/C24H21Br2N3O2/c1-14-5-8-17(19(26)11-14)21-10-7-16(31-21)13-27-29-22(30)18-12-15(25)6-9-20(18)28-23(29)24(2,3)4/h5-13H,1-4H3
InChIKeyWDCUKVQCFITXAI-UHFFFAOYSA-N
MW543.26 g/mol
LogP6.67
Rot. Bonds3

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

6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126291154) has the molecular formula C24H21Br2N3O2 and a molecular weight of 543.26 g/mol. Its IUPAC name is 6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one
PubChem CID126291154
Molecular FormulaC24H21Br2N3O2
Molecular Weight543.26 g/mol
Exact Mass541.00
IUPAC Name6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCc1ccc(-c2ccc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)c(Br)c1
InChIInChI=1S/C24H21Br2N3O2/c1-14-5-8-17(19(26)11-14)21-10-7-16(31-21)13-27-29-22(30)18-12-15(25)6-9-20(18)28-23(29)24(2,3)4/h5-13H,1-4H3
InChIKeyWDCUKVQCFITXAI-UHFFFAOYSA-N
XLogP6.67
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.26
LogP ≤ 56.67
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

4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 126284349
6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126308147
6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126337813
6-bromo-2-tert-butyl-3-[(4-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126307066
3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126306983
2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile
CID 126306676
6-bromo-3-[[5-(4-bromo-2-fluorophenyl)furan-2-yl]methylideneamino]-2-butylquinazolin-4-one
CID 126316430
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126280113
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126281619
6-bromo-2-tert-butyl-3-[(2-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126290311
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126283695

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one (CID 126291154) is 6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one is Cc1ccc(-c2ccc(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)o2)c(Br)c1.
What is the InChIKey of 6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one?
The InChIKey is WDCUKVQCFITXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2N3O2/c1-14-5-8-17(19(26)11-14)21-10-7-16(31-21)13-27-29-22(30)18-12-15(25)6-9-20(18)28-23(29)24(2,3)4/h5-13H,1-4H3.
What are the key properties of 6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one?
6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 543.26 g/mol, XLogP of 6.67, 3 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-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126291154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).