2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine

C22H26N6O4 — CID 91084536

About 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine

2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine (PubChem CID 91084536) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine
• PubChem CID: 91084536
• Molecular Formula: C22H26N6O4
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.20
• IUPAC Name: 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine
• SMILES: COc1ccc(Cn2c(=O)cc(NCCN=C(N)N)n(Cc3ccc(O)cc3)c2=O)cc1
• InChI: InChI=1S/C22H26N6O4/c1-32-18-8-4-16(5-9-18)14-28-20(30)12-19(25-10-11-26-21(23)24)27(22(28)31)13-15-2-6-17(29)7-3-15/h2-9,12,25,29H,10-11,13-14H2,1H3,(H4,23,24,26)
• InChIKey: YXODIZWGIWZXJT-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 149.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
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-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine?

The IUPAC name of 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine (CID 91084536) is 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine.

What is the SMILES notation for 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine?

The canonical SMILES for 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(=O)cc(NCCN=C(N)N)n(Cc3ccc(O)cc3)c2=O)cc1.

What is the InChIKey of 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine?

The InChIKey is YXODIZWGIWZXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-32-18-8-4-16(5-9-18)14-28-20(30)12-19(25-10-11-26-21(23)24)27(22(28)31)13-15-2-6-17(29)7-3-15/h2-9,12,25,29H,10-11,13-14H2,1H3,(H4,23,24,26).

What are the key properties of 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine?

2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine has a molecular weight of 438.49 g/mol, XLogP of 0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[(4-hydroxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-2,6-dioxopyrimidin-4-yl]amino]ethyl]guanidine is sourced from PubChem (CID 91084536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).