6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one

C27H24Br2N4O4 — CID 126307154

IUPAC6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H24Br2N4O4/c1-3-4-5-25-31-23-11-10-20(28)14-21(23)27(34)32(25)30-15-19-12-22(29)26(24(13-19)33(35)36)37-16-18-8-6-17(2)7-9-18/h6-15H,3-5,16H2,1-2H3
InChIKeyBSRITDRAIPNUHV-UHFFFAOYSA-N
MW628.32 g/mol
LogP6.94
Rot. Bonds9

About 6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one

6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one (PubChem CID 126307154) has the molecular formula C27H24Br2N4O4 and a molecular weight of 628.32 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
PubChem CID126307154
Molecular FormulaC27H24Br2N4O4
Molecular Weight628.32 g/mol
Exact Mass626.02
IUPAC Name6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc(C)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C27H24Br2N4O4/c1-3-4-5-25-31-23-11-10-20(28)14-21(23)27(34)32(25)30-15-19-12-22(29)26(24(13-19)33(35)36)37-16-18-8-6-17(2)7-9-18/h6-15H,3-5,16H2,1-2H3
InChIKeyBSRITDRAIPNUHV-UHFFFAOYSA-N
XLogP6.94
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.32
LogP ≤ 56.94
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-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126328077
3-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-nitrophenyl]methylideneamino]-6-bromo-2-butylquinazolin-4-one
CID 126327629
6-bromo-3-[(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126323254
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332571
ethyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetate
CID 126331438
6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126312158
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126341533
(2R)-2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126322729
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126325234
6-bromo-3-[[3-bromo-5-nitro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292484
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126321770

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one (CID 126307154) is 6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccc(C)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one?
The InChIKey is BSRITDRAIPNUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Br2N4O4/c1-3-4-5-25-31-23-11-10-20(28)14-21(23)27(34)32(25)30-15-19-12-22(29)26(24(13-19)33(35)36)37-16-18-8-6-17(2)7-9-18/h6-15H,3-5,16H2,1-2H3.
What are the key properties of 6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one?
6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one has a molecular weight of 628.32 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[3-bromo-4-[(4-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one is sourced from PubChem (CID 126307154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).