2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile

C27H21BrCl2N4O2 — CID 126333808

About 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile

2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile (PubChem CID 126333808) has the molecular formula C27H21BrCl2N4O2 and a molecular weight of 584.30 g/mol. Its IUPAC name is 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile
• PubChem CID: 126333808
• Molecular Formula: C27H21BrCl2N4O2
• Molecular Weight: 584.30 g/mol
• Exact Mass: 582.02
• IUPAC Name: 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1
• InChI: InChI=1S/C27H21BrCl2N4O2/c1-3-16(2)26-33-24-9-8-20(28)12-21(24)27(35)34(26)32-14-17-10-22(29)25(23(30)11-17)36-15-19-7-5-4-6-18(19)13-31/h4-12,14,16H,3,15H2,1-2H3/t16-/m1/s1
• InChIKey: VUNVCJZNJVLNOY-MRXNPFEDSA-N
• XLogP: 7.31
• TPSA: 80.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.30
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile (CID 126333808) is 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCc2ccccc2C#N)c(Cl)c1.

What is the InChIKey of 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile?

The InChIKey is VUNVCJZNJVLNOY-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H21BrCl2N4O2/c1-3-16(2)26-33-24-9-8-20(28)12-21(24)27(35)34(26)32-14-17-10-22(29)25(23(30)11-17)36-15-19-7-5-4-6-18(19)13-31/h4-12,14,16H,3,15H2,1-2H3/t16-/m1/s1.

What are the key properties of 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile?

2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile has a molecular weight of 584.30 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2,6-dichlorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126333808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).