6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one

C20H18Br3N3O2 — CID 126321576

IUPAC6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C20H18Br3N3O2/c1-3-4-5-18-25-17-7-6-13(21)10-14(17)20(27)26(18)24-11-12-8-15(22)19(28-2)16(23)9-12/h6-11H,3-5H2,1-2H3
InChIKeyJKJAWDSIYGCRPL-UHFFFAOYSA-N
MW572.10 g/mol
LogP5.92
Rot. Bonds6

About 6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126321576) has the molecular formula C20H18Br3N3O2 and a molecular weight of 572.10 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126321576
Molecular FormulaC20H18Br3N3O2
Molecular Weight572.10 g/mol
Exact Mass568.89
IUPAC Name6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)c(Br)c1
InChIInChI=1S/C20H18Br3N3O2/c1-3-4-5-18-25-17-7-6-13(21)10-14(17)20(27)26(18)24-11-12-8-15(22)19(28-2)16(23)9-12/h6-11H,3-5H2,1-2H3
InChIKeyJKJAWDSIYGCRPL-UHFFFAOYSA-N
XLogP5.92
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.10
LogP ≤ 55.92
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

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
6-bromo-3-[(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126316326
6-bromo-2-butyl-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126325514
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126338187
methyl 2-[2-bromo-4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126329987
6-bromo-3-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126332571
6-bromo-2-butyl-3-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126323975
6-bromo-3-[(3-bromo-4-ethoxy-5-nitrophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126328077
6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160340
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324720
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 126321576) is 6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OC)c(Br)c1.
What is the InChIKey of 6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is JKJAWDSIYGCRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br3N3O2/c1-3-4-5-18-25-17-7-6-13(21)10-14(17)20(27)26(18)24-11-12-8-15(22)19(28-2)16(23)9-12/h6-11H,3-5H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 572.10 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126321576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).