2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine

C36H37ClIN5 — CID 89386403

About 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine

2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine (PubChem CID 89386403) has the molecular formula C36H37ClIN5 and a molecular weight of 702.08 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine
• PubChem CID: 89386403
• Molecular Formula: C36H37ClIN5
• Molecular Weight: 702.08 g/mol
• Exact Mass: 701.18
• IUPAC Name: 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine
• SMILES: CC(c1ccccc1)N(C)c1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(CI)cc3)CC2)nc2ccccc12
• InChI: InChI=1S/C36H37ClIN5/c1-26(28-8-4-3-5-9-28)41(2)36-32-10-6-7-11-33(32)39-34(40-36)25-42-20-22-43(23-21-42)35(30-16-18-31(37)19-17-30)29-14-12-27(24-38)13-15-29/h3-19,26,35H,20-25H2,1-2H3
• InChIKey: AVPICSUPXWYORZ-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 35.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.08
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine?

The IUPAC name of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine (CID 89386403) is 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine.

What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine?

The canonical SMILES for 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine is CC(c1ccccc1)N(C)c1nc(CN2CCN(C(c3ccc(Cl)cc3)c3ccc(CI)cc3)CC2)nc2ccccc12.

What is the InChIKey of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine?

The InChIKey is AVPICSUPXWYORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClIN5/c1-26(28-8-4-3-5-9-28)41(2)36-32-10-6-7-11-33(32)39-34(40-36)25-42-20-22-43(23-21-42)35(30-16-18-31(37)19-17-30)29-14-12-27(24-38)13-15-29/h3-19,26,35H,20-25H2,1-2H3.

What are the key properties of 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine?

2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine has a molecular weight of 702.08 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(4-chlorophenyl)-[4-(iodomethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-methyl-N-(1-phenylethyl)quinazolin-4-amine is sourced from PubChem (CID 89386403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).