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

C15H20Cl3N5O5 — CID 110178192

IUPAC1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate
SMILESCOC(=O)CCC(=O)OCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C15H20Cl3N5O5/c1-26-10(24)2-3-11(25)28-7-4-19-13-20-12(15(16,17)18)21-14(22-13)23-5-8-27-9-6-23/h2-9H2,1H3,(H,19,20,21,22)
InChIKeyKMOCHVGUONZYFE-UHFFFAOYSA-N
MW456.71 g/mol
LogP1.44
Rot. Bonds8

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

1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate (PubChem CID 110178192) has the molecular formula C15H20Cl3N5O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate
PubChem CID110178192
Molecular FormulaC15H20Cl3N5O5
Molecular Weight456.71 g/mol
Exact Mass455.05
IUPAC Name1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate
SMILESCOC(=O)CCC(=O)OCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C15H20Cl3N5O5/c1-26-10(24)2-3-11(25)28-7-4-19-13-20-12(15(16,17)18)21-14(22-13)23-5-8-27-9-6-23/h2-9H2,1H3,(H,19,20,21,22)
InChIKeyKMOCHVGUONZYFE-UHFFFAOYSA-N
XLogP1.44
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.71
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate?
The IUPAC name of 1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate (CID 110178192) is 1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate is COC(=O)CCC(=O)OCCNc1nc(N2CCOCC2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate?
The InChIKey is KMOCHVGUONZYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl3N5O5/c1-26-10(24)2-3-11(25)28-7-4-19-13-20-12(15(16,17)18)21-14(22-13)23-5-8-27-9-6-23/h2-9H2,1H3,(H,19,20,21,22).
What are the key properties of 1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate?
1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate has a molecular weight of 456.71 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-[[4-morpholin-4-yl-6-(trichloromethyl)-1,3,5-triazin-2-yl]amino]ethyl] butanedioate is sourced from PubChem (CID 110178192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).