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

C17H18Cl3N5O3 — CID 110178173

IUPAC2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate
SMILESO=C(OCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1)c1ccccc1
InChIInChI=1S/C17H18Cl3N5O3/c18-17(19,20)14-22-15(24-16(23-14)25-7-10-27-11-8-25)21-6-9-28-13(26)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,21,22,23,24)
InChIKeyPUTCWQZIWUVRGZ-UHFFFAOYSA-N
MW446.72 g/mol
LogP2.80
Rot. Bonds6

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

2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate (PubChem CID 110178173) has the molecular formula C17H18Cl3N5O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate.

Molecular Properties

Compound Name2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate
PubChem CID110178173
Molecular FormulaC17H18Cl3N5O3
Molecular Weight446.72 g/mol
Exact Mass445.05
IUPAC Name2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate
SMILESO=C(OCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1)c1ccccc1
InChIInChI=1S/C17H18Cl3N5O3/c18-17(19,20)14-22-15(24-16(23-14)25-7-10-27-11-8-25)21-6-9-28-13(26)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,21,22,23,24)
InChIKeyPUTCWQZIWUVRGZ-UHFFFAOYSA-N
XLogP2.80
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.72
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate?
The IUPAC name of 2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate (CID 110178173) is 2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate.
What is the SMILES notation for 2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate?
The canonical SMILES for 2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate is O=C(OCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1)c1ccccc1.
What is the InChIKey of 2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate?
The InChIKey is PUTCWQZIWUVRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl3N5O3/c18-17(19,20)14-22-15(24-16(23-14)25-7-10-27-11-8-25)21-6-9-28-13(26)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,21,22,23,24).
What are the key properties of 2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate?
2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate has a molecular weight of 446.72 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl benzoate is sourced from PubChem (CID 110178173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).