ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate

C17H22Cl3N5O4 — CID 44523090

IUPACethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate
SMILESCCOC(=O)NC1=NC(C)(C)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C17H22Cl3N5O4/c1-4-27-16(26)23-15-22-14(21)25(17(2,3)24-15)29-7-5-6-28-13-9-11(19)10(18)8-12(13)20/h8-9H,4-7H2,1-3H3,(H3,21,22,23,24,26)
InChIKeyVFMHRLUWMBHUSV-UHFFFAOYSA-N
MW466.75 g/mol
LogP3.82
Rot. Bonds7

About ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate

ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate (PubChem CID 44523090) has the molecular formula C17H22Cl3N5O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate
PubChem CID44523090
Molecular FormulaC17H22Cl3N5O4
Molecular Weight466.75 g/mol
Exact Mass465.07
IUPAC Nameethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate
SMILESCCOC(=O)NC1=NC(C)(C)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C17H22Cl3N5O4/c1-4-27-16(26)23-15-22-14(21)25(17(2,3)24-15)29-7-5-6-28-13-9-11(19)10(18)8-12(13)20/h8-9H,4-7H2,1-3H3,(H3,21,22,23,24,26)
InChIKeyVFMHRLUWMBHUSV-UHFFFAOYSA-N
XLogP3.82
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.75
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate?
The IUPAC name of ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate (CID 44523090) is ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate is CCOC(=O)NC1=NC(C)(C)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.
What is the InChIKey of ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate?
The InChIKey is VFMHRLUWMBHUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3N5O4/c1-4-27-16(26)23-15-22-14(21)25(17(2,3)24-15)29-7-5-6-28-13-9-11(19)10(18)8-12(13)20/h8-9H,4-7H2,1-3H3,(H3,21,22,23,24,26).
What are the key properties of ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate?
ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate has a molecular weight of 466.75 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]carbamate is sourced from PubChem (CID 44523090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).