[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid

C8H11BN2O3 — CID 156675372

IUPAC[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid
SMILES[2H]C([2H])([2H])Oc1ncnc(C2CC2)c1B(O)O
InChIInChI=1S/C8H11BN2O3/c1-14-8-6(9(12)13)7(5-2-3-5)10-4-11-8/h4-5,12-13H,2-3H2,1H3/i1D3
InChIKeyBYXHEUWWJYYRNH-FIBGUPNXSA-N
MW197.02 g/mol
LogP-0.96
Rot. Bonds4

About [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid

[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid (PubChem CID 156675372) has the molecular formula C8H11BN2O3 and a molecular weight of 197.02 g/mol. Its IUPAC name is [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid
PubChem CID156675372
Molecular FormulaC8H11BN2O3
Molecular Weight197.02 g/mol
Exact Mass197.11
IUPAC Name[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid
SMILES[2H]C([2H])([2H])Oc1ncnc(C2CC2)c1B(O)O
InChIInChI=1S/C8H11BN2O3/c1-14-8-6(9(12)13)7(5-2-3-5)10-4-11-8/h4-5,12-13H,2-3H2,1H3/i1D3
InChIKeyBYXHEUWWJYYRNH-FIBGUPNXSA-N
XLogP-0.96
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.02
LogP ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-cyclopropyl-6-ethoxypyrimidin-5-yl)boronic acid
CID 153104304
N-(4-cyclopropyl-6-methoxypyrimidin-5-yl)hydroxylamine
CID 172585709
4-cyclopropyl-6-methoxypyrimidine-5-carbaldehyde
CID 83482118
CID 172585551
CID 172585551
2-(4-cyclopentyl-6-methoxypyrimidin-5-yl)acetic acid
CID 105497676
[5-fluoro-2-(trideuteriomethoxy)-3-pyridinyl]boronic acid
CID 171084858
5-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-methylspiro[2H-indole-3,1'-cyclopropane]
CID 134549140
4-cyclopropyl-6-ethoxy-5-methylpyrimidine;3-methoxy-2,3-dimethylbutan-2-ol
CID 172585970
4-cyclopropyl-6-methylpyrimidine-5-carboxylic acid
CID 82372474
2-(6-methoxy-5-methylpyrimidin-4-yl)cyclopentan-1-amine
CID 112710672
3-(4-cyclopentyl-6-methoxypyrimidin-5-yl)propan-1-amine
CID 105496788
(4-cyclopropyloxypyrimidin-5-yl)boronic acid
CID 171760230

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid?
The IUPAC name of [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid (CID 156675372) is [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid is [2H]C([2H])([2H])Oc1ncnc(C2CC2)c1B(O)O.
What is the InChIKey of [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid?
The InChIKey is BYXHEUWWJYYRNH-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H11BN2O3/c1-14-8-6(9(12)13)7(5-2-3-5)10-4-11-8/h4-5,12-13H,2-3H2,1H3/i1D3.
What are the key properties of [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid?
[4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid has a molecular weight of 197.02 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-6-(trideuteriomethoxy)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 156675372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).