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

C21H25N7O3 — CID 90677466

IUPAC2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C21H25N7O3/c1-31-17-9-7-16(8-10-17)14-28-20(29)26-19(25-12-11-24-18(22)23)27(21(28)30)13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H4,22,23,24)(H,25,26,29)
InChIKeyIMNOICVKUZUFQA-UHFFFAOYSA-N
MW423.48 g/mol
LogP0.20
Rot. Bonds9

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

2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 90677466) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID90677466
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C21H25N7O3/c1-31-17-9-7-16(8-10-17)14-28-20(29)26-19(25-12-11-24-18(22)23)27(21(28)30)13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H4,22,23,24)(H,25,26,29)
InChIKeyIMNOICVKUZUFQA-UHFFFAOYSA-N
XLogP0.20
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 90677466) is 2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is IMNOICVKUZUFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-31-17-9-7-16(8-10-17)14-28-20(29)26-19(25-12-11-24-18(22)23)27(21(28)30)13-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H4,22,23,24)(H,25,26,29).
What are the key properties of 2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 423.48 g/mol, XLogP of 0.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 90677466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).