6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

C29H30BrN3O3 — CID 126291713

IUPAC6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C29H30BrN3O3/c1-6-35-26-15-20(10-13-25(26)36-18-21-9-7-8-19(2)14-21)17-31-33-27(34)23-16-22(30)11-12-24(23)32-28(33)29(3,4)5/h7-17H,6,18H2,1-5H3
InChIKeyUGZQLEHXFRLTLT-UHFFFAOYSA-N
MW548.48 g/mol
LogP6.62
Rot. Bonds7

About 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126291713) has the molecular formula C29H30BrN3O3 and a molecular weight of 548.48 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
PubChem CID126291713
Molecular FormulaC29H30BrN3O3
Molecular Weight548.48 g/mol
Exact Mass547.15
IUPAC Name6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCc1cccc(C)c1
InChIInChI=1S/C29H30BrN3O3/c1-6-35-26-15-20(10-13-25(26)36-18-21-9-7-8-19(2)14-21)17-31-33-27(34)23-16-22(30)11-12-24(23)32-28(33)29(3,4)5/h7-17H,6,18H2,1-5H3
InChIKeyUGZQLEHXFRLTLT-UHFFFAOYSA-N
XLogP6.62
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303292
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126284889
6-bromo-2-tert-butyl-3-[[3,5-dimethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126283471
2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126290206
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylideneamino]quinazolin-4-one
CID 126299211
6-bromo-3-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126313468
6-bromo-3-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126315942
2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]-N-(3-fluorophenyl)acetamide
CID 126298746
6-bromo-3-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126305385
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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one (CID 126291713) is 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCc1cccc(C)c1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
The InChIKey is UGZQLEHXFRLTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN3O3/c1-6-35-26-15-20(10-13-25(26)36-18-21-9-7-8-19(2)14-21)17-31-33-27(34)23-16-22(30)11-12-24(23)32-28(33)29(3,4)5/h7-17H,6,18H2,1-5H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 548.48 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126291713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).