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

C28H24Br2N4O3 — CID 126329504

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

2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126329504) 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-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126329504
• Molecular Formula: C28H24Br2N4O3
• Molecular Weight: 624.33 g/mol
• Exact Mass: 622.02
• IUPAC Name: 2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccccc2C#N)cc1Br
• InChI: InChI=1S/C28H24Br2N4O3/c1-4-17(2)27-33-24-10-9-21(29)12-22(24)28(35)34(27)32-15-20-11-25(36-3)26(13-23(20)30)37-16-19-8-6-5-7-18(19)14-31/h5-13,15,17H,4,16H2,1-3H3/t17-/m0/s1
• InChIKey: NTBCCHCTKXIMGJ-KRWDZBQOSA-N
• XLogP: 6.78
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.33
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile (CID 126329504) is 2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccccc2C#N)cc1Br.

What is the InChIKey of 2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is NTBCCHCTKXIMGJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24Br2N4O3/c1-4-17(2)27-33-24-10-9-21(29)12-22(24)28(35)34(27)32-15-20-11-25(36-3)26(13-23(20)30)37-16-19-8-6-5-7-18(19)14-31/h5-13,15,17H,4,16H2,1-3H3/t17-/m0/s1.

What are the key properties of 2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile?

2-[[5-bromo-4-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 624.33 g/mol, XLogP of 6.78, 8 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-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126329504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).