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

C12H19Cl2F3N4O — CID 66582443

IUPAC1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride
SMILESC[C@H]1CNCCN1c1ncc(C(C)(O)C(F)(F)F)cn1.Cl.Cl
InChIInChI=1S/C12H17F3N4O.2ClH/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;2*1H/t8-,11?;;/m0../s1
InChIKeyXESDLJUEJUMGMH-DKNFDVSASA-N
MW363.21 g/mol
LogP1.89
Rot. Bonds2

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

1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride (PubChem CID 66582443) has the molecular formula C12H19Cl2F3N4O and a molecular weight of 363.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride
PubChem CID66582443
Molecular FormulaC12H19Cl2F3N4O
Molecular Weight363.21 g/mol
Exact Mass362.09
IUPAC Name1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride
SMILESC[C@H]1CNCCN1c1ncc(C(C)(O)C(F)(F)F)cn1.Cl.Cl
InChIInChI=1S/C12H17F3N4O.2ClH/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;2*1H/t8-,11?;;/m0../s1
InChIKeyXESDLJUEJUMGMH-DKNFDVSASA-N
XLogP1.89
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 51.89
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;dihydrochloride?
The IUPAC name of 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride (CID 66582443) is 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride is C[C@H]1CNCCN1c1ncc(C(C)(O)C(F)(F)F)cn1.Cl.Cl.
What is the InChIKey of 1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride?
The InChIKey is XESDLJUEJUMGMH-DKNFDVSASA-N. The full InChI is InChI=1S/C12H17F3N4O.2ClH/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;2*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;dihydrochloride?
1,1,1-trifluoro-2-[2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol;dihydrochloride has a molecular weight of 363.21 g/mol, XLogP of 1.89, 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;dihydrochloride is sourced from PubChem (CID 66582443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).