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

C28H27FN8O3 — CID 56596119

IUPAC1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCC/N=C(\N)Nc3ccc(C#N)cc3)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C28H27FN8O3/c1-40-24-12-6-21(7-13-24)17-36-26(33-15-14-32-25(31)34-23-10-4-19(16-30)5-11-23)35-27(38)37(28(36)39)18-20-2-8-22(29)9-3-20/h2-13H,14-15,17-18H2,1H3,(H3,31,32,34)(H,33,35,38)
InChIKeyVBWNJKFUQILTQN-UHFFFAOYSA-N
MW542.58 g/mol
LogP2.36
Rot. Bonds10

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

1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 56596119) has the molecular formula C28H27FN8O3 and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID56596119
Molecular FormulaC28H27FN8O3
Molecular Weight542.58 g/mol
Exact Mass542.22
IUPAC Name1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(NCC/N=C(\N)Nc3ccc(C#N)cc3)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIInChI=1S/C28H27FN8O3/c1-40-24-12-6-21(7-13-24)17-36-26(33-15-14-32-25(31)34-23-10-4-19(16-30)5-11-23)35-27(38)37(28(36)39)18-20-2-8-22(29)9-3-20/h2-13H,14-15,17-18H2,1H3,(H3,31,32,34)(H,33,35,38)
InChIKeyVBWNJKFUQILTQN-UHFFFAOYSA-N
XLogP2.36
TPSA152.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[1-[(4-Methoxyphenyl)methyl]-5-[(4-nitrophenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 56596123
1-(4-Cyanophenyl)-3-[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]urea
CID 653490
1-(2-(5-(4-Cyanobenzyl)-1-(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11952273
2-[3-((R)-2-Amino-2-phenyl-ethyl)-5-(2-fluoro-3-methoxy-phenyl)-2,4,6-trioxo-[1,3,5]triazinan-1-ylmethyl]-benzonitrile
CID 44388018
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 44400973
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-(4-fluoro-phenyl)-urea
CID 44401055
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-3-p-tolyl-urea
CID 44401067
1-[(4-Methoxyphenyl)methyl]-3-prop-2-enyl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
CID 58578701
4-(4-methoxyphenyl)-8-methyl-2-[(4-methylphenyl)amino]-1,4-dihydro-6H-pyrimido[1,2-a][1,3,5]triazin-6-one
CID 666084
N-(3-fluorophenyl)-2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-2-oxoimidazol-1-yl]acetamide
CID 9551445
2-(4-Fluoroanilino)-4-hydroxy-6-(4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 135434917
4-Hydroxy-6-(4-methoxyphenyl)-2-(4-phenylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 135434910

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 56596119) is 1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(NCC/N=C(\N)Nc3ccc(C#N)cc3)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is VBWNJKFUQILTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O3/c1-40-24-12-6-21(7-13-24)17-36-26(33-15-14-32-25(31)34-23-10-4-19(16-30)5-11-23)35-27(38)37(28(36)39)18-20-2-8-22(29)9-3-20/h2-13H,14-15,17-18H2,1H3,(H3,31,32,34)(H,33,35,38).
What are the key properties of 1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 542.58 g/mol, XLogP of 2.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-2-[2-[[5-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 56596119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).