2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine

C27H27Cl2N7O3 — CID 56595924

About 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine

2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine (PubChem CID 56595924) has the molecular formula C27H27Cl2N7O3 and a molecular weight of 568.47 g/mol. Its IUPAC name is 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine.

Molecular Properties

• Compound Name: 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine
• PubChem CID: 56595924
• Molecular Formula: C27H27Cl2N7O3
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.16
• IUPAC Name: 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine
• SMILES: COc1ccc(Cn2c(NCC/N=C(\N)Nc3ccccc3)nc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
• InChI: InChI=1S/C27H27Cl2N7O3/c1-39-21-10-7-18(8-11-21)16-35-25(32-14-13-31-24(30)33-20-5-3-2-4-6-20)34-26(37)36(27(35)38)17-19-9-12-22(28)23(29)15-19/h2-12,15H,13-14,16-17H2,1H3,(H3,30,31,33)(H,32,34,37)
• InChIKey: ZGUUVRJKMNTFSZ-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 128.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine?

The IUPAC name of 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine (CID 56595924) is 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine.

What is the SMILES notation for 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine?

The canonical SMILES for 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine is COc1ccc(Cn2c(NCC/N=C(\N)Nc3ccccc3)nc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1.

What is the InChIKey of 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine?

The InChIKey is ZGUUVRJKMNTFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N7O3/c1-39-21-10-7-18(8-11-21)16-35-25(32-14-13-31-24(30)33-20-5-3-2-4-6-20)34-26(37)36(27(35)38)17-19-9-12-22(28)23(29)15-19/h2-12,15H,13-14,16-17H2,1H3,(H3,30,31,33)(H,32,34,37).

What are the key properties of 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine?

2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine has a molecular weight of 568.47 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[(3,4-dichlorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]-1-phenylguanidine is sourced from PubChem (CID 56595924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).