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

C19H25F6N7O3 — CID 154826178

IUPAC5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(NCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1C(F)(F)F
InChIInChI=1S/C19H25F6N7O3/c20-18(21,22)12-9-27-17(28-10-12)32-5-3-31(4-6-32)14(33)1-7-35-8-2-26-13-11-29-30-16(34)15(13)19(23,24)25/h9-10,13,15,26,29H,1-8,11H2,(H,30,34)
InChIKeyPYFWZQAWYROILL-UHFFFAOYSA-N
MW513.44 g/mol
LogP0.32
Rot. Bonds8

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

5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826178) has the molecular formula C19H25F6N7O3 and a molecular weight of 513.44 g/mol. Its IUPAC name is 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154826178
Molecular FormulaC19H25F6N7O3
Molecular Weight513.44 g/mol
Exact Mass513.19
IUPAC Name5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(NCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1C(F)(F)F
InChIInChI=1S/C19H25F6N7O3/c20-18(21,22)12-9-27-17(28-10-12)32-5-3-31(4-6-32)14(33)1-7-35-8-2-26-13-11-29-30-16(34)15(13)19(23,24)25/h9-10,13,15,26,29H,1-8,11H2,(H,30,34)
InChIKeyPYFWZQAWYROILL-UHFFFAOYSA-N
XLogP0.32
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.44
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Atamparib
CID 146047148
US10550105, Example 37
CID 154825706
US10550105, Example 149A
CID 154825827
US10550105, Example 456
CID 154826129
US10550105, Example 457
CID 154826130
US10550105, Example 461
CID 154826134
US10550105, Example 482
CID 154826155
US10550105, Example 503
CID 154826176
US10550105, Example 508
CID 154826180
US10550105, Example 520
CID 154826196
US10550105, Example 533
CID 154826213
US10550105, Example 534
CID 154826214

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one (CID 154826178) is 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(NCCOCCC(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)C1C(F)(F)F.
What is the InChIKey of 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is PYFWZQAWYROILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F6N7O3/c20-18(21,22)12-9-27-17(28-10-12)32-5-3-31(4-6-32)14(33)1-7-35-8-2-26-13-11-29-30-16(34)15(13)19(23,24)25/h9-10,13,15,26,29H,1-8,11H2,(H,30,34).
What are the key properties of 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one?
5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 513.44 g/mol, XLogP of 0.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).