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

C20H22FN7O2 — CID 11950301

IUPAC2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESNC(N)=NCCNc1nc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN7O2/c21-16-8-6-15(7-9-16)12-27-18(25-11-10-24-17(22)23)26-19(29)28(20(27)30)13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H4,22,23,24)(H,25,26,29)
InChIKeySEXASLXTWZKYRF-UHFFFAOYSA-N
MW411.44 g/mol
LogP0.33
Rot. Bonds8

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

2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 11950301) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID11950301
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESNC(N)=NCCNc1nc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN7O2/c21-16-8-6-15(7-9-16)12-27-18(25-11-10-24-17(22)23)26-19(29)28(20(27)30)13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H4,22,23,24)(H,25,26,29)
InChIKeySEXASLXTWZKYRF-UHFFFAOYSA-N
XLogP0.33
TPSA133.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 11950301) is 2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is NC(N)=NCCNc1nc(=O)n(Cc2ccccc2)c(=O)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is SEXASLXTWZKYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O2/c21-16-8-6-15(7-9-16)12-27-18(25-11-10-24-17(22)23)26-19(29)28(20(27)30)13-14-4-2-1-3-5-14/h1-9H,10-13H2,(H4,22,23,24)(H,25,26,29).
What are the key properties of 2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 411.44 g/mol, XLogP of 0.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-benzyl-1-[(4-fluorophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 11950301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).