2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide

C18H24Cl6N4O2S2 — CID 2830407

IUPAC2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide
SMILESCC(C)(C)C(=O)NC(Sc1ccnc(SC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)n1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H24Cl6N4O2S2/c1-15(2,3)10(29)27-12(17(19,20)21)31-9-7-8-25-14(26-9)32-13(18(22,23)24)28-11(30)16(4,5)6/h7-8,12-13H,1-6H3,(H,27,29)(H,28,30)
InChIKeyPFOBNYWRMOVWND-UHFFFAOYSA-N
MW605.27 g/mol
LogP6.38
Rot. Bonds6

About 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide

2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide (PubChem CID 2830407) has the molecular formula C18H24Cl6N4O2S2 and a molecular weight of 605.27 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide
PubChem CID2830407
Molecular FormulaC18H24Cl6N4O2S2
Molecular Weight605.27 g/mol
Exact Mass601.95
IUPAC Name2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide
SMILESCC(C)(C)C(=O)NC(Sc1ccnc(SC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)n1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H24Cl6N4O2S2/c1-15(2,3)10(29)27-12(17(19,20)21)31-9-7-8-25-14(26-9)32-13(18(22,23)24)28-11(30)16(4,5)6/h7-8,12-13H,1-6H3,(H,27,29)(H,28,30)
InChIKeyPFOBNYWRMOVWND-UHFFFAOYSA-N
XLogP6.38
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.27
LogP ≤ 56.38
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-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide (CID 2830407) is 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide is CC(C)(C)C(=O)NC(Sc1ccnc(SC(NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)n1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide?
The InChIKey is PFOBNYWRMOVWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl6N4O2S2/c1-15(2,3)10(29)27-12(17(19,20)21)31-9-7-8-25-14(26-9)32-13(18(22,23)24)28-11(30)16(4,5)6/h7-8,12-13H,1-6H3,(H,27,29)(H,28,30).
What are the key properties of 2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide?
2,2-dimethyl-N-[2,2,2-trichloro-1-[2-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide has a molecular weight of 605.27 g/mol, XLogP of 6.38, 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-[2,2,2-trichloro-1-(2,2-dimethylpropanoylamino)ethyl]sulfanylpyrimidin-4-yl]sulfanylethyl]propanamide is sourced from PubChem (CID 2830407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).