6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

C20H14Br2ClN3O2 — CID 126291059

IUPAC6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESC#CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C20H14Br2ClN3O2/c1-3-7-28-19-15(22)8-12(9-16(19)23)11-24-26-18(4-2)25-17-6-5-13(21)10-14(17)20(26)27/h1,5-6,8-11H,4,7H2,2H3
InChIKeyUTBJFUBIAFRRBE-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.03
Rot. Bonds5

About 6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126291059) has the molecular formula C20H14Br2ClN3O2 and a molecular weight of 523.61 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
PubChem CID126291059
Molecular FormulaC20H14Br2ClN3O2
Molecular Weight523.61 g/mol
Exact Mass520.91
IUPAC Name6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
SMILESC#CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br
InChIInChI=1S/C20H14Br2ClN3O2/c1-3-7-28-19-15(22)8-12(9-16(19)23)11-24-26-18(4-2)25-17-6-5-13(21)10-14(17)20(26)27/h1,5-6,8-11H,4,7H2,2H3
InChIKeyUTBJFUBIAFRRBE-UHFFFAOYSA-N
XLogP5.03
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-bromo-5-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126308423
6-bromo-2-butyl-3-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126319843
6-bromo-3-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328086
6-bromo-3-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126313155
6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126309106
6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126291094
6-bromo-3-[(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126316326
6-bromo-3-[(2,3-dibromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126300210
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile
CID 126303739
6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
CID 126328898
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126294267

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one (CID 126291059) is 6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is C#CCOc1c(Cl)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Br.
What is the InChIKey of 6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
The InChIKey is UTBJFUBIAFRRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2ClN3O2/c1-3-7-28-19-15(22)8-12(9-16(19)23)11-24-26-18(4-2)25-17-6-5-13(21)10-14(17)20(26)27/h1,5-6,8-11H,4,7H2,2H3.
What are the key properties of 6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one?
6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 523.61 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126291059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).