6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one

C24H25Br2N3O3 — CID 126304111

IUPAC6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
SMILESC=CCOc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC
InChIInChI=1S/C24H25Br2N3O3/c1-6-10-32-21-18(26)11-15(12-20(21)31-7-2)14-27-29-22(30)17-13-16(25)8-9-19(17)28-23(29)24(3,4)5/h6,8-9,11-14H,1,7,10H2,2-5H3
InChIKeyYERFMVOEUYASKZ-UHFFFAOYSA-N
MW563.29 g/mol
LogP6.06
Rot. Bonds7

About 6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one

6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126304111) has the molecular formula C24H25Br2N3O3 and a molecular weight of 563.29 g/mol. Its IUPAC name is 6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
PubChem CID126304111
Molecular FormulaC24H25Br2N3O3
Molecular Weight563.29 g/mol
Exact Mass561.03
IUPAC Name6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
SMILESC=CCOc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC
InChIInChI=1S/C24H25Br2N3O3/c1-6-10-32-21-18(26)11-15(12-20(21)31-7-2)14-27-29-22(30)17-13-16(25)8-9-19(17)28-23(29)24(3,4)5/h6,8-9,11-14H,1,7,10H2,2-5H3
InChIKeyYERFMVOEUYASKZ-UHFFFAOYSA-N
XLogP6.06
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.29
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302214
2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile
CID 126291753
6-bromo-3-[(2-bromo-3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305880
6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303880
6-bromo-3-[[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126307055
6-bromo-3-[(3-bromo-5-chloro-4-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126286303
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126299211
6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126300632
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
(2S)-2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-prop-2-enylphenoxy]propanoic acid
CID 126289742
6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
CID 126305730

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one (CID 126304111) is 6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one is C=CCOc1c(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OCC.
What is the InChIKey of 6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
The InChIKey is YERFMVOEUYASKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br2N3O3/c1-6-10-32-21-18(26)11-15(12-20(21)31-7-2)14-27-29-22(30)17-13-16(25)8-9-19(17)28-23(29)24(3,4)5/h6,8-9,11-14H,1,7,10H2,2-5H3.
What are the key properties of 6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 563.29 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126304111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).