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

C22H24F3N7O3 — CID 90677468

IUPAC2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C22H24F3N7O3/c1-35-17-8-4-15(5-9-17)12-31-19(29-11-10-28-18(26)27)30-20(33)32(21(31)34)13-14-2-6-16(7-3-14)22(23,24)25/h2-9H,10-13H2,1H3,(H4,26,27,28)(H,29,30,33)
InChIKeyWVNGCKPQCZKOIC-UHFFFAOYSA-N
MW491.47 g/mol
LogP1.21
Rot. Bonds9

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

2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 90677468) has the molecular formula C22H24F3N7O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is 2-[2-[[1-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID90677468
Molecular FormulaC22H24F3N7O3
Molecular Weight491.47 g/mol
Exact Mass491.19
IUPAC Name2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCCN=C(N)N)nc(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C22H24F3N7O3/c1-35-17-8-4-15(5-9-17)12-31-19(29-11-10-28-18(26)27)30-20(33)32(21(31)34)13-14-2-6-16(7-3-14)22(23,24)25/h2-9H,10-13H2,1H3,(H4,26,27,28)(H,29,30,33)
InChIKeyWVNGCKPQCZKOIC-UHFFFAOYSA-N
XLogP1.21
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 51.21
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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Related Compounds

2-[2-[[5-[(4-Fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11950660
2-[2-[[5-[(4-Ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 11951384
1-Benzyl-3-[(4-methoxyphenyl)methyl]urea
CID 15323520
6-[(2-Aminoethyl)amino]-3-[(4-ethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione
CID 25138121
2-[2-[[5-[(4-Bromophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677470
1-(2-(5-(4-Chlorobenzyl)-1-(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11951031
1-(2-(1,5-Bis(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45268077
2-[2-[[1-Benzyl-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677466
2-[2-[[1-[(4-Methoxyphenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677467
2-[2-[[1-[(4-Bromophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677469
2-[2-[[5-[(4-Methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677474
2-[2-[[1-[(4-Fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677475

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 90677468) is 2-[2-[[1-[(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(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-methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is WVNGCKPQCZKOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3/c1-35-17-8-4-15(5-9-17)12-31-19(29-11-10-28-18(26)27)30-20(33)32(21(31)34)13-14-2-6-16(7-3-14)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-methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 491.47 g/mol, XLogP of 1.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 90677468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).