2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile

C29H27BrN4O3 — CID 126290206

IUPAC2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C29H27BrN4O3/c1-5-36-26-14-19(10-13-25(26)37-18-21-9-7-6-8-20(21)16-31)17-32-34-27(35)23-15-22(30)11-12-24(23)33-28(34)29(2,3)4/h6-15,17H,5,18H2,1-4H3
InChIKeySUBUUFDSJNAKRE-UHFFFAOYSA-N
MW559.46 g/mol
LogP6.19
Rot. Bonds7

About 2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile

2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 126290206) has the molecular formula C29H27BrN4O3 and a molecular weight of 559.46 g/mol. Its IUPAC name is 2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
PubChem CID126290206
Molecular FormulaC29H27BrN4O3
Molecular Weight559.46 g/mol
Exact Mass558.13
IUPAC Name2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C29H27BrN4O3/c1-5-36-26-14-19(10-13-25(26)37-18-21-9-7-6-8-20(21)16-31)17-32-34-27(35)23-15-22(30)11-12-24(23)33-28(34)29(2,3)4/h6-15,17H,5,18H2,1-4H3
InChIKeySUBUUFDSJNAKRE-UHFFFAOYSA-N
XLogP6.19
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 56.19
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

2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126293577
6-bromo-2-tert-butyl-3-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126303292
2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126313854
6-bromo-2-tert-butyl-3-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126291713
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-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126283849
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzonitrile
CID 126307506
2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126320880
6-bromo-3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126291344
2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile
CID 126295266
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
6-bromo-2-tert-butyl-3-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126313433

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile (CID 126290206) is 2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is SUBUUFDSJNAKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O3/c1-5-36-26-14-19(10-13-25(26)37-18-21-9-7-6-8-20(21)16-31)17-32-34-27(35)23-15-22(30)11-12-24(23)33-28(34)29(2,3)4/h6-15,17H,5,18H2,1-4H3.
What are the key properties of 2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?
2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 559.46 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126290206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).