6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one

C20H19BrIN3O2 — CID 126324720

IUPAC6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(I)c1
InChIInChI=1S/C20H19BrIN3O2/c1-3-4-5-19-24-17-8-7-14(21)11-15(17)20(26)25(19)23-12-13-6-9-18(27-2)16(22)10-13/h6-12H,3-5H2,1-2H3
InChIKeyWWOZIUYJPLTOPS-UHFFFAOYSA-N
MW540.20 g/mol
LogP5.00
Rot. Bonds6

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

6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126324720) has the molecular formula C20H19BrIN3O2 and a molecular weight of 540.20 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126324720
Molecular FormulaC20H19BrIN3O2
Molecular Weight540.20 g/mol
Exact Mass538.97
IUPAC Name6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(I)c1
InChIInChI=1S/C20H19BrIN3O2/c1-3-4-5-19-24-17-8-7-14(21)11-15(17)20(26)25(19)23-12-13-6-9-18(27-2)16(22)10-13/h6-12H,3-5H2,1-2H3
InChIKeyWWOZIUYJPLTOPS-UHFFFAOYSA-N
XLogP5.00
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.20
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(3-bromo-4-methoxyphenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126338375
6-bromo-2-butyl-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 137160340
6-bromo-2-butyl-3-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126324099
6-bromo-2-butyl-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126333981
6-bromo-2-butyl-3-[(4-methoxy-3-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126329212
[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 126328855
6-bromo-2-butyl-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]quinazolin-4-one
CID 126327882
6-bromo-2-butyl-3-[(4-ethoxy-3,5-diiodophenyl)methylideneamino]quinazolin-4-one
CID 126323473
6-bromo-2-butyl-3-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126321576
propan-2-yl 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126325308
4-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodophenoxy]methyl]benzoic acid
CID 126331258
(2R)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126323396

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one (CID 126324720) is 6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(I)c1.
What is the InChIKey of 6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is WWOZIUYJPLTOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrIN3O2/c1-3-4-5-19-24-17-8-7-14(21)11-15(17)20(26)25(19)23-12-13-6-9-18(27-2)16(22)10-13/h6-12H,3-5H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 540.20 g/mol, XLogP of 5.00, 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-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126324720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).