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

C12H14F6N4O — CID 86670344

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
SMILESC[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C12H14F6N4O/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/t7-/m0/s1
InChIKeyLDLSVKOMBDQLEE-ZETCQYMHSA-N
MW344.26 g/mol
LogP1.59
Rot. Bonds2

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

1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol (PubChem CID 86670344) has the molecular formula C12H14F6N4O and a molecular weight of 344.26 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.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
PubChem CID86670344
Molecular FormulaC12H14F6N4O
Molecular Weight344.26 g/mol
Exact Mass344.11
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
SMILESC[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C12H14F6N4O/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/t7-/m0/s1
InChIKeyLDLSVKOMBDQLEE-ZETCQYMHSA-N
XLogP1.59
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 51.59
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?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol (CID 86670344) is 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol.
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?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol is C[C@H]1CNCCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.
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?
The InChIKey is LDLSVKOMBDQLEE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14F6N4O/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/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?
1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol has a molecular weight of 344.26 g/mol, XLogP of 1.59, 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 is sourced from PubChem (CID 86670344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).