2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid

C12H17F3N4O3 — CID 170306560

IUPAC2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCCOc1nccc(N2CCNCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N4O.C2HF3O2/c1-2-15-10-12-4-3-9(13-10)14-7-5-11-6-8-14;3-2(4,5)1(6)7/h3-4,11H,2,5-8H2,1H3;(H,6,7)
InChIKeyMTNYUHZLVDFSHC-UHFFFAOYSA-N
MW322.29 g/mol
LogP0.92
Rot. Bonds3

About 2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid

2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 170306560) has the molecular formula C12H17F3N4O3 and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid
PubChem CID170306560
Molecular FormulaC12H17F3N4O3
Molecular Weight322.29 g/mol
Exact Mass322.13
IUPAC Name2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid
SMILESCCOc1nccc(N2CCNCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H16N4O.C2HF3O2/c1-2-15-10-12-4-3-9(13-10)14-7-5-11-6-8-14;3-2(4,5)1(6)7/h3-4,11H,2,5-8H2,1H3;(H,6,7)
InChIKeyMTNYUHZLVDFSHC-UHFFFAOYSA-N
XLogP0.92
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid (CID 170306560) is 2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid is CCOc1nccc(N2CCNCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is MTNYUHZLVDFSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O.C2HF3O2/c1-2-15-10-12-4-3-9(13-10)14-7-5-11-6-8-14;3-2(4,5)1(6)7/h3-4,11H,2,5-8H2,1H3;(H,6,7).
What are the key properties of 2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid?
2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 322.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-piperazin-1-ylpyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170306560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).