3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile

C19H24F3N7O4 — CID 154826249

IUPAC3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile
SMILESN#CC1C(=O)NNCC1OCCOCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H24F3N7O4/c20-19(21,22)13-10-24-18(25-11-13)29-4-2-28(3-5-29)16(30)1-6-32-7-8-33-15-12-26-27-17(31)14(15)9-23/h10-11,14-15,26H,1-8,12H2,(H,27,31)
InChIKeyKKTUVRJXJXQYPX-UHFFFAOYSA-N
MW471.44 g/mol
LogP-0.29
Rot. Bonds8

About 3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile

3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile (PubChem CID 154826249) has the molecular formula C19H24F3N7O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile.

Molecular Properties

Compound Name3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile
PubChem CID154826249
Molecular FormulaC19H24F3N7O4
Molecular Weight471.44 g/mol
Exact Mass471.18
IUPAC Name3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile
SMILESN#CC1C(=O)NNCC1OCCOCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H24F3N7O4/c20-19(21,22)13-10-24-18(25-11-13)29-4-2-28(3-5-29)16(30)1-6-32-7-8-33-15-12-26-27-17(31)14(15)9-23/h10-11,14-15,26H,1-8,12H2,(H,27,31)
InChIKeyKKTUVRJXJXQYPX-UHFFFAOYSA-N
XLogP-0.29
TPSA132.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US10550105, Example 37
CID 154825706
US10550105, Example 457
CID 154826130
US10550105, Example 461
CID 154826134
US10550105, Example 503
CID 154826176
US10550105, Example 505
CID 154826178
US10550105, Example 520
CID 154826196
US10550105, Example 533
CID 154826213
US10550105, Example 534
CID 154826214
US10550105, Example 543A
CID 154826228
US10550105, Example 543B
CID 154826229
US10550105, Example 543C
CID 154826230
US10550105, Example 543D
CID 154826231

Frequently Asked Questions

What is the IUPAC name of 3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile?
The IUPAC name of 3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile (CID 154826249) is 3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile.
What is the SMILES notation for 3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile?
The canonical SMILES for 3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile is N#CC1C(=O)NNCC1OCCOCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile?
The InChIKey is KKTUVRJXJXQYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O4/c20-19(21,22)13-10-24-18(25-11-13)29-4-2-28(3-5-29)16(30)1-6-32-7-8-33-15-12-26-27-17(31)14(15)9-23/h10-11,14-15,26H,1-8,12H2,(H,27,31).
What are the key properties of 3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile?
3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile has a molecular weight of 471.44 g/mol, XLogP of -0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinane-4-carbonitrile is sourced from PubChem (CID 154826249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).