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

C23H27Cl2N7O2 — CID 11951201

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

2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 11951201) has the molecular formula C23H27Cl2N7O2 and a molecular weight of 504.42 g/mol. Its IUPAC name is 2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
• PubChem CID: 11951201
• Molecular Formula: C23H27Cl2N7O2
• Molecular Weight: 504.42 g/mol
• Exact Mass: 503.16
• IUPAC Name: 2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
• SMILES: CCCc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3cc(Cl)cc(Cl)c3)c2=O)cc1
• InChI: InChI=1S/C23H27Cl2N7O2/c1-2-3-15-4-6-16(7-5-15)13-31-21(29-9-8-28-20(26)27)30-22(33)32(23(31)34)14-17-10-18(24)12-19(25)11-17/h4-7,10-12H,2-3,8-9,13-14H2,1H3,(H4,26,27,28)(H,29,30,33)
• InChIKey: FWFUASPTUVEWBJ-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 133.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.42
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine?

The IUPAC name of 2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 11951201) is 2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

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

The canonical SMILES for 2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine is CCCc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3cc(Cl)cc(Cl)c3)c2=O)cc1.

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

The InChIKey is FWFUASPTUVEWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N7O2/c1-2-3-15-4-6-16(7-5-15)13-31-21(29-9-8-28-20(26)27)30-22(33)32(23(31)34)14-17-10-18(24)12-19(25)11-17/h4-7,10-12H,2-3,8-9,13-14H2,1H3,(H4,26,27,28)(H,29,30,33).

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

2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 504.42 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[(3,5-dichlorophenyl)methyl]-4,6-dioxo-1-[(4-propylphenyl)methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 11951201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).