6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

C25H20Br3N3O3 — CID 126294824

IUPAC6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(Br)cc1Br
InChIInChI=1S/C25H20Br3N3O3/c1-3-33-24-10-16(4-9-23(24)34-14-17-5-6-19(27)12-21(17)28)13-29-31-15(2)30-22-8-7-18(26)11-20(22)25(31)32/h4-13H,3,14H2,1-2H3
InChIKeyBFUJIGIMMWJWHC-UHFFFAOYSA-N
MW650.17 g/mol
LogP6.85
Rot. Bonds7

About 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126294824) has the molecular formula C25H20Br3N3O3 and a molecular weight of 650.17 g/mol. Its IUPAC name is 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
PubChem CID126294824
Molecular FormulaC25H20Br3N3O3
Molecular Weight650.17 g/mol
Exact Mass646.91
IUPAC Name6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(Br)cc1Br
InChIInChI=1S/C25H20Br3N3O3/c1-3-33-24-10-16(4-9-23(24)34-14-17-5-6-19(27)12-21(17)28)13-29-31-15(2)30-22-8-7-18(26)11-20(22)25(31)32/h4-13H,3,14H2,1-2H3
InChIKeyBFUJIGIMMWJWHC-UHFFFAOYSA-N
XLogP6.85
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.17
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126306062
6-bromo-2-[(2R)-butan-2-yl]-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126331612
6-bromo-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126299550
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126293577
6-bromo-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137089995
ethyl (2R)-2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]propanoate
CID 126290637
6-bromo-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126284635
6-bromo-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126288143
6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126319372
6-bromo-2-cyclohexyl-3-[[4-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126321413
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303292
6-bromo-3-[(2,4-diethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126300391

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126294824) is 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccc(Br)cc1Br.
What is the InChIKey of 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is BFUJIGIMMWJWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br3N3O3/c1-3-33-24-10-16(4-9-23(24)34-14-17-5-6-19(27)12-21(17)28)13-29-31-15(2)30-22-8-7-18(26)11-20(22)25(31)32/h4-13H,3,14H2,1-2H3.
What are the key properties of 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one?
6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 650.17 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[4-[(2,4-dibromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126294824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).