(2-ethoxycarbonylpyrimidin-5-yl)boronic acid

C7H9BN2O4 — CID 75201258

IUPAC(2-ethoxycarbonylpyrimidin-5-yl)boronic acid
SMILESCCOC(=O)c1ncc(B(O)O)cn1
InChIInChI=1S/C7H9BN2O4/c1-2-14-7(11)6-9-3-5(4-10-6)8(12)13/h3-4,12-13H,2H2,1H3
InChIKeyWDNYPLNFDMATHS-UHFFFAOYSA-N
MW195.97 g/mol
LogP-1.67
Rot. Bonds3

About (2-ethoxycarbonylpyrimidin-5-yl)boronic acid

(2-ethoxycarbonylpyrimidin-5-yl)boronic acid (PubChem CID 75201258) has the molecular formula C7H9BN2O4 and a molecular weight of 195.97 g/mol. Its IUPAC name is (2-ethoxycarbonylpyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name(2-ethoxycarbonylpyrimidin-5-yl)boronic acid
PubChem CID75201258
Molecular FormulaC7H9BN2O4
Molecular Weight195.97 g/mol
Exact Mass196.07
IUPAC Name(2-ethoxycarbonylpyrimidin-5-yl)boronic acid
SMILESCCOC(=O)c1ncc(B(O)O)cn1
InChIInChI=1S/C7H9BN2O4/c1-2-14-7(11)6-9-3-5(4-10-6)8(12)13/h3-4,12-13H,2H2,1H3
InChIKeyWDNYPLNFDMATHS-UHFFFAOYSA-N
XLogP-1.67
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.97
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 163395737
CID 163395737
(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid
CID 170902896
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl 5-piperazin-1-ylpyrimidine-2-carboxylate
CID 90194836
(2-aminopyrimidin-5-yl)boronic acid;ethanamine
CID 171527121
iodomethyl 5-methylpyrimidine-2-carboxylate
CID 171833423
(4-ethoxycarbonyl-3-methylphenyl)boronic acid
CID 131676857
ethyl 2-methyl-1,3-oxazole-5-carboxylate
CID 12639612
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
ethyl 1,3-selenazole-5-carboxylate
CID 141442834
ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
ethyl 6-(aminomethyl)pyridine-3-carboxylate;hydrochloride
CID 57360953

Frequently Asked Questions

What is the IUPAC name of (2-ethoxycarbonylpyrimidin-5-yl)boronic acid?
The IUPAC name of (2-ethoxycarbonylpyrimidin-5-yl)boronic acid (CID 75201258) is (2-ethoxycarbonylpyrimidin-5-yl)boronic acid.
What is the SMILES notation for (2-ethoxycarbonylpyrimidin-5-yl)boronic acid?
The canonical SMILES for (2-ethoxycarbonylpyrimidin-5-yl)boronic acid is CCOC(=O)c1ncc(B(O)O)cn1.
What is the InChIKey of (2-ethoxycarbonylpyrimidin-5-yl)boronic acid?
The InChIKey is WDNYPLNFDMATHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BN2O4/c1-2-14-7(11)6-9-3-5(4-10-6)8(12)13/h3-4,12-13H,2H2,1H3.
What are the key properties of (2-ethoxycarbonylpyrimidin-5-yl)boronic acid?
(2-ethoxycarbonylpyrimidin-5-yl)boronic acid has a molecular weight of 195.97 g/mol, XLogP of -1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxycarbonylpyrimidin-5-yl)boronic acid is sourced from PubChem (CID 75201258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).