2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile

C24H22Br2N4O3 — CID 126320748

About 2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile

2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 126320748) has the molecular formula C24H22Br2N4O3 and a molecular weight of 574.27 g/mol. Its IUPAC name is 2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
• PubChem CID: 126320748
• Molecular Formula: C24H22Br2N4O3
• Molecular Weight: 574.27 g/mol
• Exact Mass: 572.01
• IUPAC Name: 2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile
• SMILES: COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC#N
• InChI: InChI=1S/C24H22Br2N4O3/c1-32-21-11-16(19(26)13-22(21)33-10-9-27)14-28-30-23(15-5-3-2-4-6-15)29-20-8-7-17(25)12-18(20)24(30)31/h7-8,11-15H,2-6,10H2,1H3
• InChIKey: LPLDJCIYLHBNMC-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.27
LogP ≤ 5	5.76
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-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile?

The IUPAC name of 2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile (CID 126320748) is 2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile.

What is the SMILES notation for 2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile?

The canonical SMILES for 2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile is COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC#N.

What is the InChIKey of 2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile?

The InChIKey is LPLDJCIYLHBNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Br2N4O3/c1-32-21-11-16(19(26)13-22(21)33-10-9-27)14-28-30-23(15-5-3-2-4-6-15)29-20-8-7-17(25)12-18(20)24(30)31/h7-8,11-15H,2-6,10H2,1H3.

What are the key properties of 2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile?

2-[5-bromo-4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 574.27 g/mol, XLogP of 5.76, 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-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 126320748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).