2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide

C30H27BrClN5O5 — CID 126320268

About 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126320268) has the molecular formula C30H27BrClN5O5 and a molecular weight of 652.93 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126320268
• Molecular Formula: C30H27BrClN5O5
• Molecular Weight: 652.93 g/mol
• Exact Mass: 651.09
• IUPAC Name: 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C30H27BrClN5O5/c1-18-7-5-6-10-24(18)34-27(38)17-42-28-20(13-22(32)15-26(28)37(40)41)16-33-36-29(19-8-3-2-4-9-19)35-25-12-11-21(31)14-23(25)30(36)39/h5-7,10-16,19H,2-4,8-9,17H2,1H3,(H,34,38)
• InChIKey: KGGDPABHKKPBIT-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.93
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide (CID 126320268) is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-].

What is the InChIKey of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is KGGDPABHKKPBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrClN5O5/c1-18-7-5-6-10-24(18)34-27(38)17-42-28-20(13-22(32)15-26(28)37(40)41)16-33-36-29(19-8-3-2-4-9-19)35-25-12-11-21(31)14-23(25)30(36)39/h5-7,10-16,19H,2-4,8-9,17H2,1H3,(H,34,38).

What are the key properties of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide?

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 652.93 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126320268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).