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

C18H24Cl3N5O4 — CID 44523149

IUPAC[[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate
SMILESCC(C)C(=O)ONC1=NC(C)(C)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C18H24Cl3N5O4/c1-10(2)15(27)30-25-17-23-16(22)26(18(3,4)24-17)29-7-5-6-28-14-9-12(20)11(19)8-13(14)21/h8-10H,5-7H2,1-4H3,(H3,22,23,24,25)
InChIKeyMJKAYDHBPIMFOZ-UHFFFAOYSA-N
MW480.78 g/mol
LogP3.77
Rot. Bonds7

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

[[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate (PubChem CID 44523149) has the molecular formula C18H24Cl3N5O4 and a molecular weight of 480.78 g/mol. Its IUPAC name is [[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate.

Molecular Properties

Compound Name[[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate
PubChem CID44523149
Molecular FormulaC18H24Cl3N5O4
Molecular Weight480.78 g/mol
Exact Mass479.09
IUPAC Name[[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate
SMILESCC(C)C(=O)ONC1=NC(C)(C)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1
InChIInChI=1S/C18H24Cl3N5O4/c1-10(2)15(27)30-25-17-23-16(22)26(18(3,4)24-17)29-7-5-6-28-14-9-12(20)11(19)8-13(14)21/h8-10H,5-7H2,1-4H3,(H3,22,23,24,25)
InChIKeyMJKAYDHBPIMFOZ-UHFFFAOYSA-N
XLogP3.77
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.78
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate?
The IUPAC name of [[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate (CID 44523149) is [[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate.
What is the SMILES notation for [[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate?
The canonical SMILES for [[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate is CC(C)C(=O)ONC1=NC(C)(C)N(OCCCOc2cc(Cl)c(Cl)cc2Cl)C(N)=N1.
What is the InChIKey of [[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate?
The InChIKey is MJKAYDHBPIMFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl3N5O4/c1-10(2)15(27)30-25-17-23-16(22)26(18(3,4)24-17)29-7-5-6-28-14-9-12(20)11(19)8-13(14)21/h8-10H,5-7H2,1-4H3,(H3,22,23,24,25).
What are the key properties of [[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate?
[[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate has a molecular weight of 480.78 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-amino-4,4-dimethyl-5-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazin-2-yl]amino] 2-methylpropanoate is sourced from PubChem (CID 44523149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).