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(Pyrimidin-5-yl)boronic acid

An aromatic compound, C4H5BN2O2, 123.908 g/mol.

verified record, Organic — aromatic compound

Identifiers

Molecular formula
C₄H₅BN₂O₂
Molecular weight
123.908 g/mol
Exact mass
124.044408 g/mol
IUPAC name
pyrimidin-5-ylboronic acid
SMILES
OB(O)c1cncnc1
InChI
InChI=1S/C4H5BN2O2/c8-5(9)4-1-6-3-7-2-4/h1-3,8-9H
InChIKey
HZFPPBMKGYINDF-UHFFFAOYSA-N
Open in ReactionLensUse in reaction prediction

Calculated properties

Derived from the structure, not from a sample; kept apart from the measurements above.

Molecular weight
123.91 g/molcalculated · reference compound database
Average mass of one molecule, from reference compound database.
Exact mass
124.0444076 Dacalculated · reference compound database
Mass of the most common isotopic form.
Polar surface area
66.2 Ųcalculated · reference compound database
Polar surface area as computed by reference compound database.
Complexity
84calculated · reference compound database
A rough measure of how intricate the structure is.
H-bond donors
2calculated · reference compound database
H-bond acceptors
4calculated · reference compound database
logP
-1.8436calculated · chemistry engine
Estimated preference for oil over water. Higher means more oil-like.
Topological polar surface area
66.24 Ųcalculated · chemistry engine
Surface area from polar atoms; relates to how easily a molecule crosses membranes.
H-bond donors
2calculated · chemistry engine
Atoms that can donate a hydrogen bond.
H-bond acceptors
4calculated · chemistry engine
Atoms that can accept a hydrogen bond.
Rotatable bonds
1calculated · chemistry engine
Single bonds the molecule can freely twist around.
Molar refractivity
31.8576 cm³/molcalculated · chemistry engine
Relates to the molecule's polarisability.
Fraction sp³ carbons
0calculated · chemistry engine
Share of carbon atoms with tetrahedral bonding.
QED drug-likeness
0.4312calculated · chemistry engine
Quantitative estimate of drug-likeness (0–1).

What it is made of

Elements

Percentages are of the molecular weight above, worked out the same way the molar mass calculator does it.

Structure

Heavy atoms, hydrogen excluded
9
Total atoms, hydrogen included
14
Rings
1
Aromatic rings
1
Stereocentres
0
Formal charge
0

Functional groups

  • Aromatic ring

    A flat six-membered ring with delocalised electrons.

Matched by structural pattern, not by a measurement.

The molecule in three dimensions

Rotate and inspect the atoms. Loaded only when you ask, so the page stays light.

The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.

Reactions it appears in

No documented reaction with a written procedure and a source involves (Pyrimidin-5-yl)boronic acid yet.

Other names for it

The systematic name on this record is pyrimidin-5-ylboronic acid.

The sources also call it RefChem:406921, 5-Pyrimidinylboronic acid, Pyrimidine-5-boronic acid, pyrimidin-5-ylboronic acid, 5-pyrimidineboronic acid, 5-Pyrimidylboronic Acid, MFCD03002366, pyrimidin-5-boronic acid, BORONIC ACID, 5-PYRIMIDINYL-, pyrimidin-5-yl-5-boronic acid, pyrimid-5-ylboronic acid.

Structurally related

Nothing structurally close to (Pyrimidin-5-yl)boronic acid has a page here yet.

Seen alongside it in reaction records

Molecules that appear in the same recorded reactions as (Pyrimidin-5-yl)boronic acid. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.

1,4-Dioxane

used as a reactant

C₄H₈O₂, 88.106 g/mol.

1,2-Dimethoxyethane

used as a reactant

C₄H₁₀O₂, 90.122 g/mol.

(1E,4E)-2-amino-8-bromo-N,N-dipropyl-3H-benzo[b]azepine-4-carboxamide

used as a reactant

C₁₇H₂₂BrN₃O, 364.287 g/mol.

(1E,4E)-2-amino-N,N-dipropyl-8-(pyrimidin-5-yl)-3H-benzo[b]azepine-4-carboxamide

formed as a product

C₂₁H₂₅N₅O, 363.465 g/mol.

Where these values came from

compound record.

What this page does not claim

Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.

Where to next

Molar mass calculator

Work with C4H5BN2O2 in a calculation, with every element's contribution shown.

Molarity calculator

Grams of (Pyrimidin-5-yl)boronic acid for a volume and a concentration, or the concentration a mass gives.

Open in ReactionLens

The full record in the workstation: every atom, every bond, and the reactions it appears in.