4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one

C18H24ClF3N6O4 — CID 154826196

IUPAC4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one
SMILESO=C1NNCC(OCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1Cl
InChIInChI=1S/C18H24ClF3N6O4/c19-15-13(11-25-26-16(15)30)32-8-7-31-6-1-14(29)27-2-4-28(5-3-27)17-23-9-12(10-24-17)18(20,21)22/h9-10,13,15,25H,1-8,11H2,(H,26,30)
InChIKeyIVQNJMBGMBXMKF-UHFFFAOYSA-N
MW480.88 g/mol
LogP0.18
Rot. Bonds8

About 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one

4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one (PubChem CID 154826196) has the molecular formula C18H24ClF3N6O4 and a molecular weight of 480.88 g/mol. Its IUPAC name is 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one
PubChem CID154826196
Molecular FormulaC18H24ClF3N6O4
Molecular Weight480.88 g/mol
Exact Mass480.15
IUPAC Name4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one
SMILESO=C1NNCC(OCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1Cl
InChIInChI=1S/C18H24ClF3N6O4/c19-15-13(11-25-26-16(15)30)32-8-7-31-6-1-14(29)27-2-4-28(5-3-27)17-23-9-12(10-24-17)18(20,21)22/h9-10,13,15,25H,1-8,11H2,(H,26,30)
InChIKeyIVQNJMBGMBXMKF-UHFFFAOYSA-N
XLogP0.18
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.88
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10550105, Example 37
CID 154825706
US10550105, Example 503
CID 154826176
US10550105, Example 505
CID 154826178
US10550105, Example 508
CID 154826180
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
US10550105, Example 544A
CID 154826232
US10550105, Example 544B
CID 154826233

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one?
The IUPAC name of 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one (CID 154826196) is 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one.
What is the SMILES notation for 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one?
The canonical SMILES for 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one is O=C1NNCC(OCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1Cl.
What is the InChIKey of 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one?
The InChIKey is IVQNJMBGMBXMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClF3N6O4/c19-15-13(11-25-26-16(15)30)32-8-7-31-6-1-14(29)27-2-4-28(5-3-27)17-23-9-12(10-24-17)18(20,21)22/h9-10,13,15,25H,1-8,11H2,(H,26,30).
What are the key properties of 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one?
4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one has a molecular weight of 480.88 g/mol, XLogP of 0.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]diazinan-3-one is sourced from PubChem (CID 154826196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).