2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine

C22H24F3N7O2 — CID 90677472

IUPAC2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C22H24F3N7O2/c1-14-2-4-15(5-3-14)12-31-19(29-11-10-28-18(26)27)30-20(33)32(21(31)34)13-16-6-8-17(9-7-16)22(23,24)25/h2-9H,10-13H2,1H3,(H4,26,27,28)(H,29,30,33)
InChIKeyNLHZSVJBCADRSM-UHFFFAOYSA-N
MW475.48 g/mol
LogP1.51
Rot. Bonds8

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

2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 90677472) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID90677472
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C22H24F3N7O2/c1-14-2-4-15(5-3-14)12-31-19(29-11-10-28-18(26)27)30-20(33)32(21(31)34)13-16-6-8-17(9-7-16)22(23,24)25/h2-9H,10-13H2,1H3,(H4,26,27,28)(H,29,30,33)
InChIKeyNLHZSVJBCADRSM-UHFFFAOYSA-N
XLogP1.51
TPSA133.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 51.51
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-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 90677472) is 2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine is Cc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1.
What is the InChIKey of 2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is NLHZSVJBCADRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-14-2-4-15(5-3-14)12-31-19(29-11-10-28-18(26)27)30-20(33)32(21(31)34)13-16-6-8-17(9-7-16)22(23,24)25/h2-9H,10-13H2,1H3,(H4,26,27,28)(H,29,30,33).
What are the key properties of 2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 475.48 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-methylphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 90677472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).