6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one

C21H21Br2N3O2 — CID 126305882

IUPAC6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCCOc1ccc(Br)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H21Br2N3O2/c1-5-28-18-9-7-14(22)10-13(18)12-24-26-19(27)16-11-15(23)6-8-17(16)25-20(26)21(2,3)4/h6-12H,5H2,1-4H3
InChIKeyUUYYGJWXBAUVFD-UHFFFAOYSA-N
MW507.23 g/mol
LogP5.50
Rot. Bonds4

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

6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one (PubChem CID 126305882) has the molecular formula C21H21Br2N3O2 and a molecular weight of 507.23 g/mol. Its IUPAC name is 6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
PubChem CID126305882
Molecular FormulaC21H21Br2N3O2
Molecular Weight507.23 g/mol
Exact Mass505.00
IUPAC Name6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
SMILESCCOc1ccc(Br)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H21Br2N3O2/c1-5-28-18-9-7-14(22)10-13(18)12-24-26-19(27)16-11-15(23)6-8-17(16)25-20(26)21(2,3)4/h6-12H,5H2,1-4H3
InChIKeyUUYYGJWXBAUVFD-UHFFFAOYSA-N
XLogP5.50
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.23
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126282627
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
propan-2-yl 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126298328
6-bromo-3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126302214
6-bromo-2-tert-butyl-3-[(3-chloro-4,5-diethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303880
3-[(5-benzoyl-2,4-diethoxyphenyl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126308298
(2S)-2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126301463
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303292
6-bromo-2-tert-butyl-3-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126293790
6-bromo-3-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126304111
6-bromo-2-tert-butyl-3-[[3-chloro-4-(2,2-dimethylpropoxy)-5-ethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126300632
6-bromo-2-tert-butyl-3-[(5-chloro-2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126290923

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one (CID 126305882) is 6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one is CCOc1ccc(Br)cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
The InChIKey is UUYYGJWXBAUVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Br2N3O2/c1-5-28-18-9-7-14(22)10-13(18)12-24-26-19(27)16-11-15(23)6-8-17(16)25-20(26)21(2,3)4/h6-12H,5H2,1-4H3.
What are the key properties of 6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one?
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one has a molecular weight of 507.23 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126305882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).