[2-(dimethylamino)pyrimidin-5-yl]boronic acid

C6H10BN3O2 — CID 45088929

IUPAC[2-(dimethylamino)pyrimidin-5-yl]boronic acid
SMILESCN(C)c1ncc(B(O)O)cn1
InChIInChI=1S/C6H10BN3O2/c1-10(2)6-8-3-5(4-9-6)7(11)12/h3-4,11-12H,1-2H3
InChIKeyJHGMROYFIMQNCI-UHFFFAOYSA-N
MW166.98 g/mol
LogP-1.78
Rot. Bonds2

About [2-(dimethylamino)pyrimidin-5-yl]boronic acid

[2-(dimethylamino)pyrimidin-5-yl]boronic acid (PubChem CID 45088929) has the molecular formula C6H10BN3O2 and a molecular weight of 166.98 g/mol. Its IUPAC name is [2-(dimethylamino)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(dimethylamino)pyrimidin-5-yl]boronic acid
PubChem CID45088929
Molecular FormulaC6H10BN3O2
Molecular Weight166.98 g/mol
Exact Mass167.09
IUPAC Name[2-(dimethylamino)pyrimidin-5-yl]boronic acid
SMILESCN(C)c1ncc(B(O)O)cn1
InChIInChI=1S/C6H10BN3O2/c1-10(2)6-8-3-5(4-9-6)7(11)12/h3-4,11-12H,1-2H3
InChIKeyJHGMROYFIMQNCI-UHFFFAOYSA-N
XLogP-1.78
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.98
LogP ≤ 5-1.78
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 [2-(dimethylamino)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(dimethylamino)pyrimidin-5-yl]boronic acid (CID 45088929) is [2-(dimethylamino)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(dimethylamino)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(dimethylamino)pyrimidin-5-yl]boronic acid is CN(C)c1ncc(B(O)O)cn1.
What is the InChIKey of [2-(dimethylamino)pyrimidin-5-yl]boronic acid?
The InChIKey is JHGMROYFIMQNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BN3O2/c1-10(2)6-8-3-5(4-9-6)7(11)12/h3-4,11-12H,1-2H3.
What are the key properties of [2-(dimethylamino)pyrimidin-5-yl]boronic acid?
[2-(dimethylamino)pyrimidin-5-yl]boronic acid has a molecular weight of 166.98 g/mol, XLogP of -1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 45088929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).