6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

C20H18BrN3O2 — CID 126310407

IUPAC6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C20H18BrN3O2/c1-3-11-26-16-8-5-14(6-9-16)13-22-24-19(4-2)23-18-10-7-15(21)12-17(18)20(24)25/h3,5-10,12-13H,1,4,11H2,2H3
InChIKeyQORVYDBUFNCGGM-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.17
Rot. Bonds6

About 6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126310407) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
PubChem CID126310407
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
SMILESC=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1
InChIInChI=1S/C20H18BrN3O2/c1-3-11-26-16-8-5-14(6-9-16)13-22-24-19(4-2)23-18-10-7-15(21)12-17(18)20(24)25/h3,5-10,12-13H,1,4,11H2,2H3
InChIKeyQORVYDBUFNCGGM-UHFFFAOYSA-N
XLogP4.17
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126289377
6-bromo-2-ethyl-3-[(4-iodophenyl)methylideneamino]quinazolin-4-one
CID 126311780
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126305633
6-bromo-2-ethyl-3-[(2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126306350
6-bromo-3-[(3-ethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287570
6-bromo-3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126305575
2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetic acid
CID 126332392
2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]phenoxy]acetamide
CID 126325677
6-bromo-2-ethyl-3-[(4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
CID 126290715
6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126298495
6-bromo-2-ethyl-3-[(3-methoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292215
6-bromo-2-ethyl-3-[(5-nitro-2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126311391

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one (CID 126310407) is 6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1.
What is the InChIKey of 6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
The InChIKey is QORVYDBUFNCGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-3-11-26-16-8-5-14(6-9-16)13-22-24-19(4-2)23-18-10-7-15(21)12-17(18)20(24)25/h3,5-10,12-13H,1,4,11H2,2H3.
What are the key properties of 6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one?
6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 412.29 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-ethyl-3-[(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126310407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).