1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride

C12H18ClF3N4O — CID 66582611

IUPAC1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride
SMILESC[C@H]1CNCCN1c1ncc(C(C)(O)C(F)(F)F)cn1.Cl
InChIInChI=1S/C12H17F3N4O.ClH/c1-8-5-16-3-4-19(8)10-17-6-9(7-18-10)11(2,20)12(13,14)15;/h6-8,16,20H,3-5H2,1-2H3;1H/t8-,11?;/m0./s1
InChIKeyUNMWIMPGAXPOGW-DTBGRZLTSA-N
MW326.75 g/mol
LogP1.47
Rot. Bonds2

About 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride

1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride (PubChem CID 66582611) has the molecular formula C12H18ClF3N4O and a molecular weight of 326.75 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride
PubChem CID66582611
Molecular FormulaC12H18ClF3N4O
Molecular Weight326.75 g/mol
Exact Mass326.11
IUPAC Name1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride
SMILESC[C@H]1CNCCN1c1ncc(C(C)(O)C(F)(F)F)cn1.Cl
InChIInChI=1S/C12H17F3N4O.ClH/c1-8-5-16-3-4-19(8)10-17-6-9(7-18-10)11(2,20)12(13,14)15;/h6-8,16,20H,3-5H2,1-2H3;1H/t8-,11?;/m0./s1
InChIKeyUNMWIMPGAXPOGW-DTBGRZLTSA-N
XLogP1.47
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.75
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride (CID 66582611) is 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride is C[C@H]1CNCCN1c1ncc(C(C)(O)C(F)(F)F)cn1.Cl.
What is the InChIKey of 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride?
The InChIKey is UNMWIMPGAXPOGW-DTBGRZLTSA-N. The full InChI is InChI=1S/C12H17F3N4O.ClH/c1-8-5-16-3-4-19(8)10-17-6-9(7-18-10)11(2,20)12(13,14)15;/h6-8,16,20H,3-5H2,1-2H3;1H/t8-,11?;/m0./s1.
What are the key properties of 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride?
1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride has a molecular weight of 326.75 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 66582611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).