6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one

C24H19Br2N3O4 — CID 42632293

IUPAC6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc(OC)c1OC
InChIInChI=1S/C24H19Br2N3O4/c1-31-19-9-14(10-20(32-2)22(19)33-3)13-27-29-23(15-7-5-4-6-8-15)28-21-17(24(29)30)11-16(25)12-18(21)26/h4-13H,1-3H3/b27-13+
InChIKeyIBHHMKIKDUJKDJ-UVHMKAGCSA-N
MW573.24 g/mol
LogP5.50
Rot. Bonds6

About 6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one

6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 42632293) has the molecular formula C24H19Br2N3O4 and a molecular weight of 573.24 g/mol. Its IUPAC name is 6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID42632293
Molecular FormulaC24H19Br2N3O4
Molecular Weight573.24 g/mol
Exact Mass570.97
IUPAC Name6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCOc1cc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc(OC)c1OC
InChIInChI=1S/C24H19Br2N3O4/c1-31-19-9-14(10-20(32-2)22(19)33-3)13-27-29-23(15-7-5-4-6-8-15)28-21-17(24(29)30)11-16(25)12-18(21)26/h4-13H,1-3H3/b27-13+
InChIKeyIBHHMKIKDUJKDJ-UVHMKAGCSA-N
XLogP5.50
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.24
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one (CID 42632293) is 6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one is COc1cc(/C=N/n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc(OC)c1OC.
What is the InChIKey of 6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is IBHHMKIKDUJKDJ-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H19Br2N3O4/c1-31-19-9-14(10-20(32-2)22(19)33-3)13-27-29-23(15-7-5-4-6-8-15)28-21-17(24(29)30)11-16(25)12-18(21)26/h4-13H,1-3H3/b27-13+.
What are the key properties of 6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one?
6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 573.24 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-phenyl-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 42632293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).