3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

C17H14BrN3O2 — CID 6904442

IUPAC3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1ccc(Br)cc1/C=N/n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C17H14BrN3O2/c1-11-20-15-6-4-3-5-14(15)17(22)21(11)19-10-12-9-13(18)7-8-16(12)23-2/h3-10H,1-2H3/b19-10+
InChIKeyISIXYGOUDFEJLY-VXLYETTFSA-N
MW372.22 g/mol
LogP3.36
Rot. Bonds3

About 3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one

3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (PubChem CID 6904442) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
PubChem CID6904442
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
SMILESCOc1ccc(Br)cc1/C=N/n1c(C)nc2ccccc2c1=O
InChIInChI=1S/C17H14BrN3O2/c1-11-20-15-6-4-3-5-14(15)17(22)21(11)19-10-12-9-13(18)7-8-16(12)23-2/h3-10H,1-2H3/b19-10+
InChIKeyISIXYGOUDFEJLY-VXLYETTFSA-N
XLogP3.36
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one (CID 6904442) is 3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is COc1ccc(Br)cc1/C=N/n1c(C)nc2ccccc2c1=O.
What is the InChIKey of 3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
The InChIKey is ISIXYGOUDFEJLY-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-11-20-15-6-4-3-5-14(15)17(22)21(11)19-10-12-9-13(18)7-8-16(12)23-2/h3-10H,1-2H3/b19-10+.
What are the key properties of 3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one?
3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 372.22 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 6904442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).