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

C9H13BN2O3 — CID 153104304

IUPAC(4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid
SMILESCCOc1ncnc(C2CC2)c1B(O)O
InChIInChI=1S/C9H13BN2O3/c1-2-15-9-7(10(13)14)8(6-3-4-6)11-5-12-9/h5-6,13-14H,2-4H2,1H3
InChIKeyVRRMKXWIWYSZNE-UHFFFAOYSA-N
MW208.03 g/mol
LogP-0.57
Rot. Bonds4

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

(4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid (PubChem CID 153104304) has the molecular formula C9H13BN2O3 and a molecular weight of 208.03 g/mol. Its IUPAC name is (4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name(4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid
PubChem CID153104304
Molecular FormulaC9H13BN2O3
Molecular Weight208.03 g/mol
Exact Mass208.10
IUPAC Name(4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid
SMILESCCOc1ncnc(C2CC2)c1B(O)O
InChIInChI=1S/C9H13BN2O3/c1-2-15-9-7(10(13)14)8(6-3-4-6)11-5-12-9/h5-6,13-14H,2-4H2,1H3
InChIKeyVRRMKXWIWYSZNE-UHFFFAOYSA-N
XLogP-0.57
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.03
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxypyrimidin-5-yl)boronic acid?
The IUPAC name of (4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid (CID 153104304) is (4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid.
What is the SMILES notation for (4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid?
The canonical SMILES for (4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid is CCOc1ncnc(C2CC2)c1B(O)O.
What is the InChIKey of (4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid?
The InChIKey is VRRMKXWIWYSZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O3/c1-2-15-9-7(10(13)14)8(6-3-4-6)11-5-12-9/h5-6,13-14H,2-4H2,1H3.
What are the key properties of (4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid?
(4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid has a molecular weight of 208.03 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid is sourced from PubChem (CID 153104304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).