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

C20H19BrN4O4 — CID 126329212

IUPAC6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19BrN4O4/c1-3-4-5-19-23-16-8-7-14(21)11-15(16)20(26)24(19)22-12-13-6-9-18(29-2)17(10-13)25(27)28/h6-12H,3-5H2,1-2H3
InChIKeyMVGBESSGASXFMQ-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.30
Rot. Bonds7

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

6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126329212) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
PubChem CID126329212
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C20H19BrN4O4/c1-3-4-5-19-23-16-8-7-14(21)11-15(16)20(26)24(19)22-12-13-6-9-18(29-2)17(10-13)25(27)28/h6-12H,3-5H2,1-2H3
InChIKeyMVGBESSGASXFMQ-UHFFFAOYSA-N
XLogP4.30
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.30
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-methoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126323254
6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate
CID 126323496
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzoic acid
CID 126321770
6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160340
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126328077
6-bromo-2-butyl-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333981
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 126328855
6-bromo-2-butyl-3-[[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-nitrophenyl]methylideneamino]quinazolin-4-one
CID 126316502
6-bromo-2-butyl-3-[(3-chloro-4-hydroxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 137143609
6-bromo-3-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-nitrophenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126341533

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one (CID 126329212) is 6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one?
The InChIKey is MVGBESSGASXFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-3-4-5-19-23-16-8-7-14(21)11-15(16)20(26)24(19)22-12-13-6-9-18(29-2)17(10-13)25(27)28/h6-12H,3-5H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 459.30 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126329212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).