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

C22H24N8O3 — CID 11952273

IUPAC2-[2-[[5-[(4-cyanophenyl)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(C#N)cc3)c2=O)cc1
InChIInChI=1S/C22H24N8O3/c1-33-18-8-6-17(7-9-18)13-29-20(27-11-10-26-19(24)25)28-21(31)30(22(29)32)14-16-4-2-15(12-23)3-5-16/h2-9H,10-11,13-14H2,1H3,(H4,24,25,26)(H,27,28,31)
InChIKeyWBAZALTVRJWNBJ-UHFFFAOYSA-N
MW448.49 g/mol
LogP0.07
Rot. Bonds9

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

2-[2-[[5-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 11952273) has the molecular formula C22H24N8O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[2-[[5-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[5-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID11952273
Molecular FormulaC22H24N8O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name2-[2-[[5-[(4-cyanophenyl)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(C#N)cc3)c2=O)cc1
InChIInChI=1S/C22H24N8O3/c1-33-18-8-6-17(7-9-18)13-29-20(27-11-10-26-19(24)25)28-21(31)30(22(29)32)14-16-4-2-15(12-23)3-5-16/h2-9H,10-11,13-14H2,1H3,(H4,24,25,26)(H,27,28,31)
InChIKeyWBAZALTVRJWNBJ-UHFFFAOYSA-N
XLogP0.07
TPSA166.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 50.07
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(4-cyanophenyl)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-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 11952273) is 2-[2-[[5-[(4-cyanophenyl)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-cyanophenyl)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-cyanophenyl)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(C#N)cc3)c2=O)cc1.
What is the InChIKey of 2-[2-[[5-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is WBAZALTVRJWNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O3/c1-33-18-8-6-17(7-9-18)13-29-20(27-11-10-26-19(24)25)28-21(31)30(22(29)32)14-16-4-2-15(12-23)3-5-16/h2-9H,10-11,13-14H2,1H3,(H4,24,25,26)(H,27,28,31).
What are the key properties of 2-[2-[[5-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[5-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 448.49 g/mol, XLogP of 0.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 11952273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).