2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

C46H58N14O8 — CID 157365685

About 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine

2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 157365685) has the molecular formula C46H58N14O8 and a molecular weight of 935.06 g/mol. Its IUPAC name is 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
• PubChem CID: 157365685
• Molecular Formula: C46H58N14O8
• Molecular Weight: 935.06 g/mol
• Exact Mass: 934.46
• IUPAC Name: 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
• SMILES: COc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(O)cc3)c2=O)cc1.COc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(OC(C)(C)C)cc3)c2=O)cc1
• InChI: InChI=1S/C25H33N7O4.C21H25N7O4/c1-25(2,3)36-20-11-7-18(8-12-20)16-32-23(33)30-22(29-14-13-28-21(26)27)31(24(32)34)15-17-5-9-19(35-4)10-6-17;1-32-17-8-4-15(5-9-17)12-27-19(25-11-10-24-18(22)23)26-20(30)28(21(27)31)13-14-2-6-16(29)7-3-14/h5-12H,13-16H2,1-4H3,(H4,26,27,28)(H,29,30,33);2-9,29H,10-13H2,1H3,(H4,22,23,24)(H,25,26,30)
• InChIKey: BJDNBVDVVSNOMP-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 314.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.06
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?

The IUPAC name of 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 157365685) is 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

What is the SMILES notation for 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?

The canonical SMILES for 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(O)cc3)c2=O)cc1.COc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(OC(C)(C)C)cc3)c2=O)cc1.

What is the InChIKey of 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?

The InChIKey is BJDNBVDVVSNOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O4.C21H25N7O4/c1-25(2,3)36-20-11-7-18(8-12-20)16-32-23(33)30-22(29-14-13-28-21(26)27)31(24(32)34)15-17-5-9-19(35-4)10-6-17;1-32-17-8-4-15(5-9-17)12-27-19(25-11-10-24-18(22)23)26-20(30)28(21(27)31)13-14-2-6-16(29)7-3-14/h5-12H,13-16H2,1-4H3,(H4,26,27,28)(H,29,30,33);2-9,29H,10-13H2,1H3,(H4,22,23,24)(H,25,26,30).

What are the key properties of 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?

2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 935.06 g/mol, XLogP of 1.27, 19 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine;2-[2-[[1-[(4-methoxyphenyl)methyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 157365685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).