methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C21H27F6N7O4 — CID 153358292

About methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one

methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 153358292) has the molecular formula C21H27F6N7O4 and a molecular weight of 555.48 g/mol. Its IUPAC name is methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 153358292
• Molecular Formula: C21H27F6N7O4
• Molecular Weight: 555.48 g/mol
• Exact Mass: 555.20
• IUPAC Name: methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: COC.O=C(CCOCCNc1cn[nH]c(=O)c1C(F)(F)F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C19H21F6N7O3.C2H6O/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;1-3-2/h9-11H,1-8H2,(H2,26,30,34);1-2H3
• InChIKey: YMZYYNZZWZTPRC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 125.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.48
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 153358292) is methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is COC.O=C(CCOCCNc1cn[nH]c(=O)c1C(F)(F)F)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.

What is the InChIKey of methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is YMZYYNZZWZTPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6N7O3.C2H6O/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;1-3-2/h9-11H,1-8H2,(H2,26,30,34);1-2H3.

What are the key properties of methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one?

methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 555.48 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxymethane;4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethylamino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 153358292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).