(4-aminopyrimidin-5-yl)boronic acid

C4H6BN3O2 — CID 66664909

IUPAC(4-aminopyrimidin-5-yl)boronic acid
SMILESNc1ncncc1B(O)O
InChIInChI=1S/C4H6BN3O2/c6-4-3(5(9)10)1-7-2-8-4/h1-2,9-10H,(H2,6,7,8)
InChIKeyBTODFLBMNZUMKB-UHFFFAOYSA-N
MW138.92 g/mol
LogP-2.26
Rot. Bonds1

About (4-aminopyrimidin-5-yl)boronic acid

(4-aminopyrimidin-5-yl)boronic acid (PubChem CID 66664909) has the molecular formula C4H6BN3O2 and a molecular weight of 138.92 g/mol. Its IUPAC name is (4-aminopyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name(4-aminopyrimidin-5-yl)boronic acid
PubChem CID66664909
Molecular FormulaC4H6BN3O2
Molecular Weight138.92 g/mol
Exact Mass139.06
IUPAC Name(4-aminopyrimidin-5-yl)boronic acid
SMILESNc1ncncc1B(O)O
InChIInChI=1S/C4H6BN3O2/c6-4-3(5(9)10)1-7-2-8-4/h1-2,9-10H,(H2,6,7,8)
InChIKeyBTODFLBMNZUMKB-UHFFFAOYSA-N
XLogP-2.26
TPSA92.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.92
LogP ≤ 5-2.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-aminopyrimidine-5-thiol
CID 91218144
(4-cyclopropyloxypyrimidin-5-yl)boronic acid
CID 171760230
(4-aminopyrimidin-5-yl)methanol;methane
CID 160757504
acetylene;5-N-methylpyrimidine-4,5-diamine
CID 143435475
ethane;pyrimidin-5-ylboronic acid
CID 143168754
5-propan-2-yloxypyrimidin-4-amine
CID 118598636
pyrimidine;pyrimidine-4,5-diamine
CID 157174109
5-butan-2-ylpyrimidin-4-amine
CID 176568045
6-(4-aminopyrimidin-5-yl)-2-methylpyrimidin-4-amine
CID 66958149
acetylene;4-aminopyrimidine-5-carbonitrile
CID 142135145
5-but-1-ynylpyrimidin-4-amine
CID 164867669
4-prop-1-en-2-ylpyrimidin-5-amine
CID 122706949

Frequently Asked Questions

What is the IUPAC name of (4-aminopyrimidin-5-yl)boronic acid?
The IUPAC name of (4-aminopyrimidin-5-yl)boronic acid (CID 66664909) is (4-aminopyrimidin-5-yl)boronic acid.
What is the SMILES notation for (4-aminopyrimidin-5-yl)boronic acid?
The canonical SMILES for (4-aminopyrimidin-5-yl)boronic acid is Nc1ncncc1B(O)O.
What is the InChIKey of (4-aminopyrimidin-5-yl)boronic acid?
The InChIKey is BTODFLBMNZUMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BN3O2/c6-4-3(5(9)10)1-7-2-8-4/h1-2,9-10H,(H2,6,7,8).
What are the key properties of (4-aminopyrimidin-5-yl)boronic acid?
(4-aminopyrimidin-5-yl)boronic acid has a molecular weight of 138.92 g/mol, XLogP of -2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminopyrimidin-5-yl)boronic acid is sourced from PubChem (CID 66664909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).