5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid

C11H15F3N4O2 — CID 170306096

IUPAC5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncc(CN2CCNCC2)cn1
InChIInChI=1S/C9H14N4.C2HF3O2/c1-3-13(4-2-10-1)7-9-5-11-8-12-6-9;3-2(4,5)1(6)7/h5-6,8,10H,1-4,7H2;(H,6,7)
InChIKeyCJAGXCBTHVAEQA-UHFFFAOYSA-N
MW292.26 g/mol
LogP0.52
Rot. Bonds2

About 5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid

5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 170306096) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID170306096
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ncc(CN2CCNCC2)cn1
InChIInChI=1S/C9H14N4.C2HF3O2/c1-3-13(4-2-10-1)7-9-5-11-8-12-6-9;3-2(4,5)1(6)7/h5-6,8,10H,1-4,7H2;(H,6,7)
InChIKeyCJAGXCBTHVAEQA-UHFFFAOYSA-N
XLogP0.52
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid (CID 170306096) is 5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ncc(CN2CCNCC2)cn1.
What is the InChIKey of 5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is CJAGXCBTHVAEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4.C2HF3O2/c1-3-13(4-2-10-1)7-9-5-11-8-12-6-9;3-2(4,5)1(6)7/h5-6,8,10H,1-4,7H2;(H,6,7).
What are the key properties of 5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid?
5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 292.26 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(piperazin-1-ylmethyl)pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170306096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).