[2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid

C8H10BN3O3S — CID 168710746

IUPAC[2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESO=C1CC(S)CN1c1ncc(B(O)O)cn1
InChIInChI=1S/C8H10BN3O3S/c13-7-1-6(16)4-12(7)8-10-2-5(3-11-8)9(14)15/h2-3,6,14-16H,1,4H2
InChIKeyVHZPNXJDNRKRFC-UHFFFAOYSA-N
MW239.06 g/mol
LogP-1.81
Rot. Bonds2

About [2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid

[2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid (PubChem CID 168710746) has the molecular formula C8H10BN3O3S and a molecular weight of 239.06 g/mol. Its IUPAC name is [2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
PubChem CID168710746
Molecular FormulaC8H10BN3O3S
Molecular Weight239.06 g/mol
Exact Mass239.05
IUPAC Name[2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
SMILESO=C1CC(S)CN1c1ncc(B(O)O)cn1
InChIInChI=1S/C8H10BN3O3S/c13-7-1-6(16)4-12(7)8-10-2-5(3-11-8)9(14)15/h2-3,6,14-16H,1,4H2
InChIKeyVHZPNXJDNRKRFC-UHFFFAOYSA-N
XLogP-1.81
TPSA86.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pyrimidin-5-yl]boronic acid
CID 168672344
methyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carboxylate
CID 168708485
1-quinazolin-2-yl-4-sulfanylpyrrolidin-2-one
CID 168710740
4-amino-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168710214
1-(4-aminopyrimidin-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710625
1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709168
1-pyridazin-4-yl-4-sulfanylpyrrolidin-2-one
CID 168710654
1-(5-chloropyrimidin-2-yl)-4-hydroxypyrrolidin-2-one
CID 168703639
1-(4-amino-6-methylpyrimidin-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168709149
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168710407
1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691970
1-(5-methoxypyrazin-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708682

Frequently Asked Questions

What is the IUPAC name of [2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid (CID 168710746) is [2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid is O=C1CC(S)CN1c1ncc(B(O)O)cn1.
What is the InChIKey of [2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid?
The InChIKey is VHZPNXJDNRKRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BN3O3S/c13-7-1-6(16)4-12(7)8-10-2-5(3-11-8)9(14)15/h2-3,6,14-16H,1,4H2.
What are the key properties of [2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid?
[2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 239.06 g/mol, XLogP of -1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 168710746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).