[2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid

C9H14BN3O2 — CID 163797816

IUPAC[2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(CN2CCCC2)nc1
InChIInChI=1S/C9H14BN3O2/c14-10(15)8-5-11-9(12-6-8)7-13-3-1-2-4-13/h5-6,14-15H,1-4,7H2
InChIKeyNCIQTCCZTLNRKQ-UHFFFAOYSA-N
MW207.04 g/mol
LogP-1.25
Rot. Bonds3

About [2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid

[2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid (PubChem CID 163797816) has the molecular formula C9H14BN3O2 and a molecular weight of 207.04 g/mol. Its IUPAC name is [2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid
PubChem CID163797816
Molecular FormulaC9H14BN3O2
Molecular Weight207.04 g/mol
Exact Mass207.12
IUPAC Name[2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid
SMILESOB(O)c1cnc(CN2CCCC2)nc1
InChIInChI=1S/C9H14BN3O2/c14-10(15)8-5-11-9(12-6-8)7-13-3-1-2-4-13/h5-6,14-15H,1-4,7H2
InChIKeyNCIQTCCZTLNRKQ-UHFFFAOYSA-N
XLogP-1.25
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.04
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(piperidin-1-ylmethyl)phenyl]boronic acid;hydrochloride
CID 56773619
5-tert-butyl-2-(piperidin-1-ylmethyl)pyrimidine
CID 158164356
2-(azetidin-1-ylmethyl)pyrimidine
CID 141298122
[6-(3-piperidin-1-ylpropoxy)-3-pyridinyl]boronic acid
CID 169002752
[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]boronic acid
CID 75485818
6-ethyl-2-(pyrrolidin-1-ylmethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 142805068
[2-(1,2-thiazolidin-2-yl)pyrimidin-5-yl]boronic acid
CID 175398707
(2-thiomorpholin-4-ylpyrimidin-5-yl)boronic acid
CID 119094625
1-(azepan-1-yl)-2-[4-[(5-ethylpyrimidin-2-yl)methyl]piperazin-1-yl]ethanone
CID 166305194
(2-bromopyrimidin-5-yl)boronic acid
CID 46864096
[3-(azetidin-1-ylmethyl)-2-pyridinyl]boronic acid
CID 175402193
[2-(3-ethoxycarbonylpiperidin-1-yl)pyrimidin-5-yl]boronic acid
CID 142400989

Frequently Asked Questions

What is the IUPAC name of [2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid (CID 163797816) is [2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid is OB(O)c1cnc(CN2CCCC2)nc1.
What is the InChIKey of [2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid?
The InChIKey is NCIQTCCZTLNRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BN3O2/c14-10(15)8-5-11-9(12-6-8)7-13-3-1-2-4-13/h5-6,14-15H,1-4,7H2.
What are the key properties of [2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid?
[2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid has a molecular weight of 207.04 g/mol, XLogP of -1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrrolidin-1-ylmethyl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 163797816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).