ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate

C20H24Cl3N5O2 — CID 118250255

IUPACethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(NCC3CCN(CC)C3)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C20H24Cl3N5O2/c1-3-28-10-9-13(12-28)11-24-19-26-16(25-18(27-19)20(21,22)23)14-5-7-15(8-6-14)17(29)30-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,24,25,26,27)
InChIKeyLXKNUFPPOWFJFU-UHFFFAOYSA-N
MW472.80 g/mol
LogP4.30
Rot. Bonds7

About ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate

ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate (PubChem CID 118250255) has the molecular formula C20H24Cl3N5O2 and a molecular weight of 472.80 g/mol. Its IUPAC name is ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
PubChem CID118250255
Molecular FormulaC20H24Cl3N5O2
Molecular Weight472.80 g/mol
Exact Mass471.10
IUPAC Nameethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc(NCC3CCN(CC)C3)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C20H24Cl3N5O2/c1-3-28-10-9-13(12-28)11-24-19-26-16(25-18(27-19)20(21,22)23)14-5-7-15(8-6-14)17(29)30-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,24,25,26,27)
InChIKeyLXKNUFPPOWFJFU-UHFFFAOYSA-N
XLogP4.30
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.80
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate with MolForge

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Related Compounds

N-[(1-ethylpiperidin-4-yl)methyl]-4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 121312178
4-(4-tert-butylphenyl)-N-(1-ethylpiperidin-3-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250336
ethyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526554
N-(1-ethylpiperidin-3-yl)-4-(4-pyrrolidin-1-ylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472413
4-naphthalen-2-yl-N-[(1-propan-2-ylpiperidin-4-yl)methyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472274
ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
CID 92717407
ethyl 3-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]-1,2-thiazole-4-carboxylate
CID 103383011
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
methyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]pyridine-3-carboxylate
CID 62000868
4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-6-propoxy-1,3,5-triazin-2-amine
CID 62865100
ethyl 2-[(1-ethylpyrrolidin-3-yl)methylamino]acetate
CID 60856206
4-[2-[(1-ethylpyrrolidin-3-yl)methylamino]ethoxy]benzoic acid
CID 103239604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The IUPAC name of ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate (CID 118250255) is ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate is CCOC(=O)c1ccc(-c2nc(NCC3CCN(CC)C3)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
The InChIKey is LXKNUFPPOWFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl3N5O2/c1-3-28-10-9-13(12-28)11-24-19-26-16(25-18(27-19)20(21,22)23)14-5-7-15(8-6-14)17(29)30-4-2/h5-8,13H,3-4,9-12H2,1-2H3,(H,24,25,26,27).
What are the key properties of ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate?
ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate has a molecular weight of 472.80 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(1-ethylpyrrolidin-3-yl)methylamino]-6-(trichloromethyl)-1,3,5-triazin-2-yl]benzoate is sourced from PubChem (CID 118250255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).