2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile

C28H26BrN5O2 — CID 126317679

IUPAC2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccccc1C#N
InChIInChI=1S/C28H26BrN5O2/c1-4-7-27-32-25-13-11-22(29)14-24(25)28(35)34(27)31-17-20-10-12-23(33(2)3)15-26(20)36-18-21-9-6-5-8-19(21)16-30/h5-6,8-15,17H,4,7,18H2,1-3H3
InChIKeyAFFYTYBHCTWWPN-UHFFFAOYSA-N
MW544.45 g/mol
LogP5.51
Rot. Bonds8

About 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile

2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile (PubChem CID 126317679) has the molecular formula C28H26BrN5O2 and a molecular weight of 544.45 g/mol. Its IUPAC name is 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile
PubChem CID126317679
Molecular FormulaC28H26BrN5O2
Molecular Weight544.45 g/mol
Exact Mass543.13
IUPAC Name2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccccc1C#N
InChIInChI=1S/C28H26BrN5O2/c1-4-7-27-32-25-13-11-22(29)14-24(25)28(35)34(27)31-17-20-10-12-23(33(2)3)15-26(20)36-18-21-9-6-5-8-19(21)16-30/h5-6,8-15,17H,4,7,18H2,1-3H3
InChIKeyAFFYTYBHCTWWPN-UHFFFAOYSA-N
XLogP5.51
TPSA83.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[[4-(dimethylamino)-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126280554
2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126324241
2-[[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]methyl]benzonitrile
CID 126295266
2-[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]-N-(4-chlorophenyl)acetamide
CID 126329318
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126293577
2-[[5-(dimethylamino)-2-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126283215
2-[[4-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126284405
2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile
CID 126305916
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzonitrile
CID 126307506
6-bromo-3-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126325715
2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
CID 126320880
2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
CID 126317370

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile (CID 126317679) is 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile?
The InChIKey is AFFYTYBHCTWWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN5O2/c1-4-7-27-32-25-13-11-22(29)14-24(25)28(35)34(27)31-17-20-10-12-23(33(2)3)15-26(20)36-18-21-9-6-5-8-19(21)16-30/h5-6,8-15,17H,4,7,18H2,1-3H3.
What are the key properties of 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile?
2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile has a molecular weight of 544.45 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-5-(dimethylamino)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126317679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).