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

C21H24IN7O3 — CID 90677480

IUPAC2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(I)cc3)c2=O)cc1
InChIInChI=1S/C21H24IN7O3/c1-32-17-8-4-15(5-9-17)12-28-19(26-11-10-25-18(23)24)27-20(30)29(21(28)31)13-14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H4,23,24,25)(H,26,27,30)
InChIKeySFXSZUYUYWRMQO-UHFFFAOYSA-N
MW549.37 g/mol
LogP0.80
Rot. Bonds9

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

2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 90677480) has the molecular formula C21H24IN7O3 and a molecular weight of 549.37 g/mol. Its IUPAC name is 2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID90677480
Molecular FormulaC21H24IN7O3
Molecular Weight549.37 g/mol
Exact Mass549.10
IUPAC Name2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(I)cc3)c2=O)cc1
InChIInChI=1S/C21H24IN7O3/c1-32-17-8-4-15(5-9-17)12-28-19(26-11-10-25-18(23)24)27-20(30)29(21(28)31)13-14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H4,23,24,25)(H,26,27,30)
InChIKeySFXSZUYUYWRMQO-UHFFFAOYSA-N
XLogP0.80
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.37
LogP ≤ 50.80
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 90677480) is 2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(I)cc3)c2=O)cc1.
What is the InChIKey of 2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is SFXSZUYUYWRMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN7O3/c1-32-17-8-4-15(5-9-17)12-28-19(26-11-10-25-18(23)24)27-20(30)29(21(28)31)13-14-2-6-16(22)7-3-14/h2-9H,10-13H2,1H3,(H4,23,24,25)(H,26,27,30).
What are the key properties of 2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 549.37 g/mol, XLogP of 0.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(4-iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 90677480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).