2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile

C28H24Br2N4O3 — CID 126313854

IUPAC2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C28H24Br2N4O3/c1-28(2,3)27-33-23-10-9-20(29)12-21(23)26(35)34(27)32-15-19-11-24(36-4)25(13-22(19)30)37-16-18-8-6-5-7-17(18)14-31/h5-13,15H,16H2,1-4H3
InChIKeyURHWSHKIPDILMS-UHFFFAOYSA-N
MW624.33 g/mol
LogP6.56
Rot. Bonds6

About 2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile

2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126313854) has the molecular formula C28H24Br2N4O3 and a molecular weight of 624.33 g/mol. Its IUPAC name is 2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
PubChem CID126313854
Molecular FormulaC28H24Br2N4O3
Molecular Weight624.33 g/mol
Exact Mass622.02
IUPAC Name2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C28H24Br2N4O3/c1-28(2,3)27-33-23-10-9-20(29)12-21(23)26(35)34(27)32-15-19-11-24(36-4)25(13-22(19)30)37-16-18-8-6-5-7-17(18)14-31/h5-13,15H,16H2,1-4H3
InChIKeyURHWSHKIPDILMS-UHFFFAOYSA-N
XLogP6.56
TPSA89.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.33
LogP ≤ 56.56
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

6-bromo-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126295770
2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126329504
2-[[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126290206
6-bromo-3-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126281619
6-bromo-3-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126291344
2-[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 126305200
2-[[5-bromo-4-[(2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126299472
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126283849
2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126305228
6-bromo-2-tert-butyl-3-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]quinazolin-4-one
CID 126282373
6-bromo-2-tert-butyl-3-[[4-[(2-chlorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]quinazolin-4-one
CID 126298712
6-bromo-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126282568

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 126313854) is 2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is URHWSHKIPDILMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2N4O3/c1-28(2,3)27-33-23-10-9-20(29)12-21(23)26(35)34(27)32-15-19-11-24(36-4)25(13-22(19)30)37-16-18-8-6-5-7-17(18)14-31/h5-13,15H,16H2,1-4H3.
What are the key properties of 2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?
2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 624.33 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126313854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).