(2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid

C10H14BF3N4O4 — CID 170905245

IUPAC(2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OB(O)c1cnc(N2CCNCC2)nc1
InChIInChI=1S/C8H13BN4O2.C2HF3O2/c14-9(15)7-5-11-8(12-6-7)13-3-1-10-2-4-13;3-2(4,5)1(6)7/h5-6,10,14-15H,1-4H2;(H,6,7)
InChIKeyZHOQHCGGSFSDDT-UHFFFAOYSA-N
MW322.05 g/mol
LogP-1.80
Rot. Bonds2

About (2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid

(2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid (PubChem CID 170905245) has the molecular formula C10H14BF3N4O4 and a molecular weight of 322.05 g/mol. Its IUPAC name is (2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid
PubChem CID170905245
Molecular FormulaC10H14BF3N4O4
Molecular Weight322.05 g/mol
Exact Mass322.11
IUPAC Name(2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OB(O)c1cnc(N2CCNCC2)nc1
InChIInChI=1S/C8H13BN4O2.C2HF3O2/c14-9(15)7-5-11-8(12-6-7)13-3-1-10-2-4-13;3-2(4,5)1(6)7/h5-6,10,14-15H,1-4H2;(H,6,7)
InChIKeyZHOQHCGGSFSDDT-UHFFFAOYSA-N
XLogP-1.80
TPSA118.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.05
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(2-piperazin-1-ylpyrimidin-5-yl)ethanone;hydrochloride
CID 154810154
(2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid
CID 119094625
4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 87595026
[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 91759249
N-(2-piperazin-1-ylpyrimidin-5-yl)-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 161311002
2-(5-piperazin-1-yl-2-pyridinyl)guanidine;bis(2,2,2-trifluoroacetic acid)
CID 172804982
5-(4-fluorophenyl)-2-piperazin-1-ylpyrimidine;hydrochloride
CID 135146269
5-nitro-2-piperazin-1-ylpyrimidine;hydrochloride
CID 171935098
ethane;(4-fluorophenyl)-(2-piperazin-1-ylpyrimidin-5-yl)methanone
CID 155711023
4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine
CID 87767979
2,2,2-trifluoro-1-(2-piperazin-1-yl-1,3-thiazol-5-yl)ethanone
CID 141447757
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631

Frequently Asked Questions

What is the IUPAC name of (2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid (CID 170905245) is (2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OB(O)c1cnc(N2CCNCC2)nc1.
What is the InChIKey of (2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZHOQHCGGSFSDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN4O2.C2HF3O2/c14-9(15)7-5-11-8(12-6-7)13-3-1-10-2-4-13;3-2(4,5)1(6)7/h5-6,10,14-15H,1-4H2;(H,6,7).
What are the key properties of (2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid?
(2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid has a molecular weight of 322.05 g/mol, XLogP of -1.80, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170905245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).