6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

C26H21Br3N4O4 — CID 126311744

IUPAC6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C26H21Br3N4O4/c1-26(2,3)25-31-21-10-9-17(27)11-19(21)24(34)32(25)30-13-15-5-4-6-22(33(35)36)23(15)37-14-16-7-8-18(28)12-20(16)29/h4-13H,14H2,1-3H3
InChIKeyNTNCKQOXXNZMOO-UHFFFAOYSA-N
MW693.19 g/mol
LogP7.35
Rot. Bonds6

About 6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (PubChem CID 126311744) has the molecular formula C26H21Br3N4O4 and a molecular weight of 693.19 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
PubChem CID126311744
Molecular FormulaC26H21Br3N4O4
Molecular Weight693.19 g/mol
Exact Mass689.91
IUPAC Name6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one
SMILESCC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br
InChIInChI=1S/C26H21Br3N4O4/c1-26(2,3)25-31-21-10-9-17(27)11-19(21)24(34)32(25)30-13-15-5-4-6-22(33(35)36)23(15)37-14-16-7-8-18(28)12-20(16)29/h4-13H,14H2,1-3H3
InChIKeyNTNCKQOXXNZMOO-UHFFFAOYSA-N
XLogP7.35
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.19
LogP ≤ 57.35
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-2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126314638
(2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoic acid
CID 126310683
6-bromo-3-[[3-bromo-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126294350
6-bromo-2-methyl-3-[[2-(naphthalen-1-ylmethoxy)-3-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126302255
ethyl (2R)-2-[2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]propanoate
CID 126293302
6-bromo-3-[[2-[(2-fluorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126293138
3-[[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-3-nitrophenyl]methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126293779
6-bromo-3-[[5-bromo-2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126298734
6-bromo-3-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126291736
6-bromo-2-tert-butyl-3-[(5-hydroxy-2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126290377
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile
CID 126284018
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126283748

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one (CID 126311744) is 6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccc(Br)cc1Br.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
The InChIKey is NTNCKQOXXNZMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br3N4O4/c1-26(2,3)25-31-21-10-9-17(27)11-19(21)24(34)32(25)30-13-15-5-4-6-22(33(35)36)23(15)37-14-16-7-8-18(28)12-20(16)29/h4-13H,14H2,1-3H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one has a molecular weight of 693.19 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[2-[(2,4-dibromophenyl)methoxy]-3-nitrophenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126311744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).