1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride

C12H16Cl2F6N4O — CID 86670343

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride
SMILESC[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.Cl.Cl
InChIInChI=1S/C12H14F6N4O.2ClH/c1-7-4-19-2-3-22(7)9-20-5-8(6-21-9)10(23,11(13,14)15)12(16,17)18;;/h5-7,19,23H,2-4H2,1H3;2*1H/t7-;;/m0../s1
InChIKeyUZBGOFHGCWAUQG-KLXURFKVSA-N
MW417.18 g/mol
LogP2.43
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride

1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride (PubChem CID 86670343) has the molecular formula C12H16Cl2F6N4O and a molecular weight of 417.18 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride
PubChem CID86670343
Molecular FormulaC12H16Cl2F6N4O
Molecular Weight417.18 g/mol
Exact Mass416.06
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride
SMILESC[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.Cl.Cl
InChIInChI=1S/C12H14F6N4O.2ClH/c1-7-4-19-2-3-22(7)9-20-5-8(6-21-9)10(23,11(13,14)15)12(16,17)18;;/h5-7,19,23H,2-4H2,1H3;2*1H/t7-;;/m0../s1
InChIKeyUZBGOFHGCWAUQG-KLXURFKVSA-N
XLogP2.43
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.18
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride (CID 86670343) is 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride is C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.Cl.Cl.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride?
The InChIKey is UZBGOFHGCWAUQG-KLXURFKVSA-N. The full InChI is InChI=1S/C12H14F6N4O.2ClH/c1-7-4-19-2-3-22(7)9-20-5-8(6-21-9)10(23,11(13,14)15)12(16,17)18;;/h5-7,19,23H,2-4H2,1H3;2*1H/t7-;;/m0../s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride?
1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride has a molecular weight of 417.18 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 86670343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).