(2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid

C8H12BN3O2S — CID 119094625

IUPAC(2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid
SMILESOB(O)c1cnc(N2CCSCC2)nc1
InChIInChI=1S/C8H12BN3O2S/c13-9(14)7-5-10-8(11-6-7)12-1-3-15-4-2-12/h5-6,13-14H,1-4H2
InChIKeyAHLXNDXGBOYILM-UHFFFAOYSA-N
MW225.08 g/mol
LogP-1.29
Rot. Bonds2

About (2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid

(2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid (PubChem CID 119094625) has the molecular formula C8H12BN3O2S and a molecular weight of 225.08 g/mol. Its IUPAC name is (2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name(2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid
PubChem CID119094625
Molecular FormulaC8H12BN3O2S
Molecular Weight225.08 g/mol
Exact Mass225.07
IUPAC Name(2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid
SMILESOB(O)c1cnc(N2CCSCC2)nc1
InChIInChI=1S/C8H12BN3O2S/c13-9(14)7-5-10-8(11-6-7)12-1-3-15-4-2-12/h5-6,13-14H,1-4H2
InChIKeyAHLXNDXGBOYILM-UHFFFAOYSA-N
XLogP-1.29
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-methylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 91759249
4-(5-fluoropyrimidin-2-yl)thiomorpholine
CID 119103581
[2-(1,2-thiazolidin-2-yl)pyrimidin-5-yl]boronic acid
CID 175398707
(2-piperazin-1-ylpyrimidin-5-yl)boronic acid;2,2,2-trifluoroacetic acid
CID 170905245
[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]boronic acid
CID 123221128
[2-[(2R)-2-propan-2-ylmorpholin-4-yl]pyrimidin-5-yl]boronic acid
CID 142540652
N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine
CID 113388026
(2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 159797260
[2-(8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-5-yl]boronic acid
CID 142799074
[2-[(1R,5S)-8-methoxycarbonyl-3-azabicyclo[3.2.1]octan-3-yl]pyrimidin-5-yl]boronic acid
CID 131735240
(2-bromopyrimidin-5-yl)boronic acid
CID 46864096
[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 142400989

Frequently Asked Questions

What is the IUPAC name of (2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid?
The IUPAC name of (2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid (CID 119094625) is (2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid.
What is the SMILES notation for (2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid?
The canonical SMILES for (2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid is OB(O)c1cnc(N2CCSCC2)nc1.
What is the InChIKey of (2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid?
The InChIKey is AHLXNDXGBOYILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BN3O2S/c13-9(14)7-5-10-8(11-6-7)12-1-3-15-4-2-12/h5-6,13-14H,1-4H2.
What are the key properties of (2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid?
(2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid has a molecular weight of 225.08 g/mol, XLogP of -1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid is sourced from PubChem (CID 119094625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).