tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate

C26H37BN4O5 — CID 172623385

About tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 172623385) has the molecular formula C26H37BN4O5 and a molecular weight of 496.42 g/mol. Its IUPAC name is tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 172623385
• Molecular Formula: C26H37BN4O5
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.29
• IUPAC Name: tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc(C(O)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cn2)CC1
• InChI: InChI=1S/C26H37BN4O5/c1-24(2,3)34-23(33)31-14-12-30(13-15-31)22-28-16-19(17-29-22)21(32)18-8-10-20(11-9-18)27-35-25(4,5)26(6,7)36-27/h8-11,16-17,21,32H,12-15H2,1-7H3
• InChIKey: RIXCSDGEAWOHIA-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 172623385) is tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc(C(O)c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is RIXCSDGEAWOHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BN4O5/c1-24(2,3)34-23(33)31-14-12-30(13-15-31)22-28-16-19(17-29-22)21(32)18-8-10-20(11-9-18)27-35-25(4,5)26(6,7)36-27/h8-11,16-17,21,32H,12-15H2,1-7H3.

What are the key properties of tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 496.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172623385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).