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

C21H23Cl2N7O2 — CID 90677473

IUPAC2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C21H23Cl2N7O2/c1-13-2-4-14(5-3-13)11-30-20(31)28-19(27-9-8-26-18(24)25)29(21(30)32)12-15-6-7-16(22)17(23)10-15/h2-7,10H,8-9,11-12H2,1H3,(H4,24,25,26)(H,27,28,31)
InChIKeyJFJPPLMXACBWQU-UHFFFAOYSA-N
MW476.37 g/mol
LogP1.80
Rot. Bonds8

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

2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (PubChem CID 90677473) has the molecular formula C21H23Cl2N7O2 and a molecular weight of 476.37 g/mol. Its IUPAC name is 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methylphenyl)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-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
PubChem CID90677473
Molecular FormulaC21H23Cl2N7O2
Molecular Weight476.37 g/mol
Exact Mass475.13
IUPAC Name2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine
SMILESCc1ccc(Cn2c(=O)nc(NCCN=C(N)N)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIInChI=1S/C21H23Cl2N7O2/c1-13-2-4-14(5-3-13)11-30-20(31)28-19(27-9-8-26-18(24)25)29(21(30)32)12-15-6-7-16(22)17(23)10-15/h2-7,10H,8-9,11-12H2,1H3,(H4,24,25,26)(H,27,28,31)
InChIKeyJFJPPLMXACBWQU-UHFFFAOYSA-N
XLogP1.80
TPSA133.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 51.80
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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Related Compounds

N-(benzylcarbamoyl)-2-[(3,4-dichlorophenyl)methyl-methylamino]acetamide
CID 2699991
1-(2-(5-(3,4-Dichlorobenzyl)-1-hexyl-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45267225
1-(2-(1-Benzyl-5-(4-chloro-2-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 45272355
4-benzyl-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52933307
1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-8-[[(3R)-piperidin-3-yl]amino]-4,5-dihydropurine-2,6-dione
CID 129268791
1-[[4-[[2-Amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]-3-fluorophenyl]methyl]-3-[(3,4-dichlorophenyl)methyl]urea
CID 57844303
1-[[4-[[2-Amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]-2-fluorophenyl]methyl]-3-[(3,4-dichlorophenyl)methyl]urea
CID 57844620
6-[2-(4-Chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578568
6-[2-(3-Chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578573
6-[(4-Chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578762
6-[(3-Chlorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578782
6-[(3-Chloro-4-fluorophenyl)methylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578884

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methylphenyl)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-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine (CID 90677473) is 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is Cc1ccc(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-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
The InChIKey is JFJPPLMXACBWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N7O2/c1-13-2-4-14(5-3-13)11-30-20(31)28-19(27-9-8-26-18(24)25)29(21(30)32)12-15-6-7-16(22)17(23)10-15/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-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine?
2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine has a molecular weight of 476.37 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-[(4-methylphenyl)methyl]-4,6-dioxo-1,3,5-triazin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 90677473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).