N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide

C24H28BrClN4O2 — CID 5115824

About N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide

N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide (PubChem CID 5115824) has the molecular formula C24H28BrClN4O2 and a molecular weight of 519.87 g/mol. Its IUPAC name is N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide
• PubChem CID: 5115824
• Molecular Formula: C24H28BrClN4O2
• Molecular Weight: 519.87 g/mol
• Exact Mass: 518.11
• IUPAC Name: N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide
• SMILES: CC(c1nc2cc(Cl)ccc2c(=O)n1C)N(CCCCCCN)C(=O)c1ccccc1Br
• InChI: InChI=1S/C24H28BrClN4O2/c1-16(22-28-21-15-17(26)11-12-19(21)23(31)29(22)2)30(14-8-4-3-7-13-27)24(32)18-9-5-6-10-20(18)25/h5-6,9-12,15-16H,3-4,7-8,13-14,27H2,1-2H3
• InChIKey: UOKDILIGIIVSNA-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.87
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide?

The IUPAC name of N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide (CID 5115824) is N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide.

What is the SMILES notation for N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide?

The canonical SMILES for N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide is CC(c1nc2cc(Cl)ccc2c(=O)n1C)N(CCCCCCN)C(=O)c1ccccc1Br.

What is the InChIKey of N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide?

The InChIKey is UOKDILIGIIVSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN4O2/c1-16(22-28-21-15-17(26)11-12-19(21)23(31)29(22)2)30(14-8-4-3-7-13-27)24(32)18-9-5-6-10-20(18)25/h5-6,9-12,15-16H,3-4,7-8,13-14,27H2,1-2H3.

What are the key properties of N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide?

N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide has a molecular weight of 519.87 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-aminohexyl)-2-bromo-N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 5115824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).