2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile

C27H22Br2N4O2 — CID 126320880

About 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile

2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile (PubChem CID 126320880) has the molecular formula C27H22Br2N4O2 and a molecular weight of 594.31 g/mol. Its IUPAC name is 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126320880
• Molecular Formula: C27H22Br2N4O2
• Molecular Weight: 594.31 g/mol
• Exact Mass: 592.01
• IUPAC Name: 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)c(Br)c1
• InChI: InChI=1S/C27H22Br2N4O2/c1-3-17(2)26-32-24-10-9-21(28)13-22(24)27(34)33(26)31-15-18-8-11-25(23(29)12-18)35-16-20-7-5-4-6-19(20)14-30/h4-13,15,17H,3,16H2,1-2H3/t17-/m0/s1
• InChIKey: SEZVMHBXBVXBBD-KRWDZBQOSA-N
• XLogP: 6.77
• TPSA: 80.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.31
LogP ≤ 5	6.77
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-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile (CID 126320880) is 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2C#N)c(Br)c1.

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

The InChIKey is SEZVMHBXBVXBBD-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22Br2N4O2/c1-3-17(2)26-32-24-10-9-21(28)13-22(24)27(34)33(26)31-15-18-8-11-25(23(29)12-18)35-16-20-7-5-4-6-19(20)14-30/h4-13,15,17H,3,16H2,1-2H3/t17-/m0/s1.

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

2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile has a molecular weight of 594.31 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126320880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).