6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C25H18Br4N4O4 — CID 126298734

IUPAC6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C25H18Br4N4O4/c1-13(2)24-31-21-6-5-16(26)8-19(21)25(34)32(24)30-11-15-7-18(28)10-22(33(35)36)23(15)37-12-14-3-4-17(27)9-20(14)29/h3-11,13H,12H2,1-2H3
InChIKeyHIAZKQVGGORJIC-UHFFFAOYSA-N
MW758.06 g/mol
LogP7.94
Rot. Bonds7

About 6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126298734) has the molecular formula C25H18Br4N4O4 and a molecular weight of 758.06 g/mol. Its IUPAC name is 6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126298734
Molecular FormulaC25H18Br4N4O4
Molecular Weight758.06 g/mol
Exact Mass753.81
IUPAC Name6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C25H18Br4N4O4/c1-13(2)24-31-21-6-5-16(26)8-19(21)25(34)32(24)30-11-15-7-18(28)10-22(33(35)36)23(15)37-12-14-3-4-17(27)9-20(14)29/h3-11,13H,12H2,1-2H3
InChIKeyHIAZKQVGGORJIC-UHFFFAOYSA-N
XLogP7.94
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.06
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[(5-bromo-3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126300541
6-bromo-3-[(5-bromo-2-ethoxy-3-nitrophenyl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126340589
6-bromo-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126309510
2-[[4-bromo-2-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126316480
6-bromo-3-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126289193
6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126289094
6-bromo-3-[[5-bromo-2-[(4-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126332163
ethyl (2S)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126285049
6-bromo-3-[[5-bromo-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126322370
2-[[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126298533
6-bromo-3-[(2-ethoxy-3-nitrophenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126302245
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126291728

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126298734) is 6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br.
What is the InChIKey of 6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is HIAZKQVGGORJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Br4N4O4/c1-13(2)24-31-21-6-5-16(26)8-19(21)25(34)32(24)30-11-15-7-18(28)10-22(33(35)36)23(15)37-12-14-3-4-17(27)9-20(14)29/h3-11,13H,12H2,1-2H3.
What are the key properties of 6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 758.06 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126298734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).