(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid

C8H11BN2O2 — CID 123558863

IUPAC(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid
SMILESCc1ncnc(C2CC2)c1B(O)O
InChIInChI=1S/C8H11BN2O2/c1-5-7(9(12)13)8(6-2-3-6)11-4-10-5/h4,6,12-13H,2-3H2,1H3
InChIKeyPJKPQHAAOFNOGE-UHFFFAOYSA-N
MW178.00 g/mol
LogP-0.66
Rot. Bonds2

About (4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid

(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid (PubChem CID 123558863) has the molecular formula C8H11BN2O2 and a molecular weight of 178.00 g/mol. Its IUPAC name is (4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid
PubChem CID123558863
Molecular FormulaC8H11BN2O2
Molecular Weight178.00 g/mol
Exact Mass178.09
IUPAC Name(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid
SMILESCc1ncnc(C2CC2)c1B(O)O
InChIInChI=1S/C8H11BN2O2/c1-5-7(9(12)13)8(6-2-3-6)11-4-10-5/h4,6,12-13H,2-3H2,1H3
InChIKeyPJKPQHAAOFNOGE-UHFFFAOYSA-N
XLogP-0.66
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.00
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid?
The IUPAC name of (4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid (CID 123558863) is (4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid.
What is the SMILES notation for (4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid?
The canonical SMILES for (4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid is Cc1ncnc(C2CC2)c1B(O)O.
What is the InChIKey of (4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid?
The InChIKey is PJKPQHAAOFNOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BN2O2/c1-5-7(9(12)13)8(6-2-3-6)11-4-10-5/h4,6,12-13H,2-3H2,1H3.
What are the key properties of (4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid?
(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid has a molecular weight of 178.00 g/mol, XLogP of -0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid is sourced from PubChem (CID 123558863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).