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

C7H12BN3O2 — CID 166595107

IUPAC[2-(propylamino)pyrimidin-5-yl]boronic acid
SMILESCCCNc1ncc(B(O)O)cn1
InChIInChI=1S/C7H12BN3O2/c1-2-3-9-7-10-4-6(5-11-7)8(12)13/h4-5,12-13H,2-3H2,1H3,(H,9,10,11)
InChIKeyGNNLUJUTYMIBJS-UHFFFAOYSA-N
MW181.00 g/mol
LogP-1.02
Rot. Bonds4

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

[2-(propylamino)pyrimidin-5-yl]boronic acid (PubChem CID 166595107) has the molecular formula C7H12BN3O2 and a molecular weight of 181.00 g/mol. Its IUPAC name is [2-(propylamino)pyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(propylamino)pyrimidin-5-yl]boronic acid
PubChem CID166595107
Molecular FormulaC7H12BN3O2
Molecular Weight181.00 g/mol
Exact Mass181.10
IUPAC Name[2-(propylamino)pyrimidin-5-yl]boronic acid
SMILESCCCNc1ncc(B(O)O)cn1
InChIInChI=1S/C7H12BN3O2/c1-2-3-9-7-10-4-6(5-11-7)8(12)13/h4-5,12-13H,2-3H2,1H3,(H,9,10,11)
InChIKeyGNNLUJUTYMIBJS-UHFFFAOYSA-N
XLogP-1.02
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.00
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
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-(propylamino)pyrimidin-5-yl]boronic acid?
The IUPAC name of [2-(propylamino)pyrimidin-5-yl]boronic acid (CID 166595107) is [2-(propylamino)pyrimidin-5-yl]boronic acid.
What is the SMILES notation for [2-(propylamino)pyrimidin-5-yl]boronic acid?
The canonical SMILES for [2-(propylamino)pyrimidin-5-yl]boronic acid is CCCNc1ncc(B(O)O)cn1.
What is the InChIKey of [2-(propylamino)pyrimidin-5-yl]boronic acid?
The InChIKey is GNNLUJUTYMIBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN3O2/c1-2-3-9-7-10-4-6(5-11-7)8(12)13/h4-5,12-13H,2-3H2,1H3,(H,9,10,11).
What are the key properties of [2-(propylamino)pyrimidin-5-yl]boronic acid?
[2-(propylamino)pyrimidin-5-yl]boronic acid has a molecular weight of 181.00 g/mol, XLogP of -1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propylamino)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 166595107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).