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

C21H23Cl2N7O3 — CID 90677471

IUPAC2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C21H23Cl2N7O3/c1-33-15-5-2-13(3-6-15)11-30-20(31)28-19(27-9-8-26-18(24)25)29(21(30)32)12-14-4-7-16(22)17(23)10-14/h2-7,10H,8-9,11-12H2,1H3,(H4,24,25,26)(H,27,28,31)
InChIKeyHXBUFTJQWIQOQE-UHFFFAOYSA-N
MW492.37 g/mol
LogP1.50
Rot. Bonds9

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

2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 90677471) has the molecular formula C21H23Cl2N7O3 and a molecular weight of 492.37 g/mol. Its IUPAC name is 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID90677471
Molecular FormulaC21H23Cl2N7O3
Molecular Weight492.37 g/mol
Exact Mass491.12
IUPAC Name2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCOc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C21H23Cl2N7O3/c1-33-15-5-2-13(3-6-15)11-30-20(31)28-19(27-9-8-26-18(24)25)29(21(30)32)12-14-4-7-16(22)17(23)10-14/h2-7,10H,8-9,11-12H2,1H3,(H4,24,25,26)(H,27,28,31)
InChIKeyHXBUFTJQWIQOQE-UHFFFAOYSA-N
XLogP1.50
TPSA142.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 51.50
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
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
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-[[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
2-[2-[[1-[(4-Chlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677476
2-[2-[[1-[(4-Iodophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677479
2-[2-[[5-[(4-Iodophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677480

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 90677471) is 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is COc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1.
What is the InChIKey of 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is HXBUFTJQWIQOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N7O3/c1-33-15-5-2-13(3-6-15)11-30-20(31)28-19(27-9-8-26-18(24)25)29(21(30)32)12-14-4-7-16(22)17(23)10-14/h2-7,10H,8-9,11-12H2,1H3,(H4,24,25,26)(H,27,28,31).
What are the key properties of 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 492.37 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 90677471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).