(2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid

C18H27B2ClN6O7 — CID 159797260

About (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid

(2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid (PubChem CID 159797260) has the molecular formula C18H27B2ClN6O7 and a molecular weight of 496.53 g/mol. Its IUPAC name is (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid.

Molecular Properties

• Compound Name: (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid
• PubChem CID: 159797260
• Molecular Formula: C18H27B2ClN6O7
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.18
• IUPAC Name: (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid
• SMILES: O=C1CC(O)CCN1.OB(O)c1cnc(Cl)nc1.OB(O)c1cnc(N2CCC(O)CC2)nc1
• InChI: InChI=1S/C9H14BN3O3.C5H9NO2.C4H4BClN2O2/c14-8-1-3-13(4-2-8)9-11-5-7(6-12-9)10(15)16;7-4-1-2-6-5(8)3-4;6-4-7-1-3(2-8-4)5(9)10/h5-6,8,14-16H,1-4H2;4,7H,1-3H2,(H,6,8);1-2,9-10H
• InChIKey: NJIHFVWPCYLIDC-UHFFFAOYSA-N
• XLogP: -3.82
• TPSA: 205.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid?

The IUPAC name of (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid (CID 159797260) is (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid.

What is the SMILES notation for (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid?

The canonical SMILES for (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid is O=C1CC(O)CCN1.OB(O)c1cnc(Cl)nc1.OB(O)c1cnc(N2CCC(O)CC2)nc1.

What is the InChIKey of (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid?

The InChIKey is NJIHFVWPCYLIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BN3O3.C5H9NO2.C4H4BClN2O2/c14-8-1-3-13(4-2-8)9-11-5-7(6-12-9)10(15)16;7-4-1-2-6-5(8)3-4;6-4-7-1-3(2-8-4)5(9)10/h5-6,8,14-16H,1-4H2;4,7H,1-3H2,(H,6,8);1-2,9-10H.

What are the key properties of (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid?

(2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid has a molecular weight of 496.53 g/mol, XLogP of -3.82, 3 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chloropyrimidin-5-yl)boronic acid;4-hydroxypiperidin-2-one;[2-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]boronic acid is sourced from PubChem (CID 159797260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).