2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide

C18H23Cl5N4O3S — CID 3090183

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide
SMILESCC(C)(C)C(=O)NC(Sc1nccc(OC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)n1)=C(Cl)Cl
InChIInChI=1S/C18H23Cl5N4O3S/c1-16(2,3)12(28)26-11(10(19)20)31-15-24-8-7-9(25-15)30-14(18(21,22)23)27-13(29)17(4,5)6/h7-8,14H,1-6H3,(H,26,28)(H,27,29)
InChIKeyZLRKJOYKKJKVHK-UHFFFAOYSA-N
MW552.74 g/mol
LogP5.57
Rot. Bonds6

About 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide

2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide (PubChem CID 3090183) has the molecular formula C18H23Cl5N4O3S and a molecular weight of 552.74 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide
PubChem CID3090183
Molecular FormulaC18H23Cl5N4O3S
Molecular Weight552.74 g/mol
Exact Mass549.99
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide
SMILESCC(C)(C)C(=O)NC(Sc1nccc(OC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)n1)=C(Cl)Cl
InChIInChI=1S/C18H23Cl5N4O3S/c1-16(2,3)12(28)26-11(10(19)20)31-15-24-8-7-9(25-15)30-14(18(21,22)23)27-13(29)17(4,5)6/h7-8,14H,1-6H3,(H,26,28)(H,27,29)
InChIKeyZLRKJOYKKJKVHK-UHFFFAOYSA-N
XLogP5.57
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide (CID 3090183) is 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide is CC(C)(C)C(=O)NC(Sc1nccc(OC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)n1)=C(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide?
The InChIKey is ZLRKJOYKKJKVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl5N4O3S/c1-16(2,3)12(28)26-11(10(19)20)31-15-24-8-7-9(25-15)30-14(18(21,22)23)27-13(29)17(4,5)6/h7-8,14H,1-6H3,(H,26,28)(H,27,29).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide has a molecular weight of 552.74 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2-dichloro-1-(2,2-dimethylpropanoylamino)ethenyl]sulfanylpyrimidin-4-yl]oxyethyl]propanamide is sourced from PubChem (CID 3090183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).