6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

C21H22BrN3O4 — CID 126298495

IUPAC6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C21H22BrN3O4/c1-5-19-24-16-8-7-14(22)11-15(16)21(26)25(19)23-12-13-9-17(27-3)20(29-6-2)18(10-13)28-4/h7-12H,5-6H2,1-4H3
InChIKeyGHCMAXDEKVINSA-UHFFFAOYSA-N
MW460.33 g/mol
LogP4.02
Rot. Bonds7

About 6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126298495) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126298495
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESCCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC
InChIInChI=1S/C21H22BrN3O4/c1-5-19-24-16-8-7-14(22)11-15(16)21(26)25(19)23-12-13-9-17(27-3)20(29-6-2)18(10-13)28-4/h7-12H,5-6H2,1-4H3
InChIKeyGHCMAXDEKVINSA-UHFFFAOYSA-N
XLogP4.02
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(3,5-dimethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126310883
6-bromo-3-[[3,5-dimethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313959
6-bromo-3-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287108
6-bromo-3-[(2-bromo-3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126306251
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126300750
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
CID 126299222
6-bromo-3-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126309419
methyl (2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoate
CID 126310795
6-bromo-2-ethyl-3-[(3-methoxy-5-nitro-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292215
6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126291094
6-bromo-2-cyclohexyl-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126323014
6-bromo-3-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126304833

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (CID 126298495) is 6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is CCOc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC.
What is the InChIKey of 6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is GHCMAXDEKVINSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-5-19-24-16-8-7-14(22)11-15(16)21(26)25(19)23-12-13-9-17(27-3)20(29-6-2)18(10-13)28-4/h7-12H,5-6H2,1-4H3.
What are the key properties of 6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 460.33 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126298495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).