2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine

C21H29BN4O2 — CID 165340663

IUPAC2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESCC1(C)OB(c2ccc(CN3CCN(c4ncccn4)CC3)cc2)OC1(C)C
InChIInChI=1S/C21H29BN4O2/c1-20(2)21(3,4)28-22(27-20)18-8-6-17(7-9-18)16-25-12-14-26(15-13-25)19-23-10-5-11-24-19/h5-11H,12-16H2,1-4H3
InChIKeyVBOWPXCVHNFJEU-UHFFFAOYSA-N
MW380.30 g/mol
LogP2.10
Rot. Bonds4

About 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine

2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 165340663) has the molecular formula C21H29BN4O2 and a molecular weight of 380.30 g/mol. Its IUPAC name is 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
PubChem CID165340663
Molecular FormulaC21H29BN4O2
Molecular Weight380.30 g/mol
Exact Mass380.24
IUPAC Name2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine
SMILESCC1(C)OB(c2ccc(CN3CCN(c4ncccn4)CC3)cc2)OC1(C)C
InChIInChI=1S/C21H29BN4O2/c1-20(2)21(3,4)28-22(27-20)18-8-6-17(7-9-18)16-25-12-14-26(15-13-25)19-23-10-5-11-24-19/h5-11H,12-16H2,1-4H3
InChIKeyVBOWPXCVHNFJEU-UHFFFAOYSA-N
XLogP2.10
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine 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

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1-oxide
CID 144848834
3,3-difluoro-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68571995
2-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]-1,3-thiazole
CID 113249412
1-[(6-methoxy-3-pyridinyl)methyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
CID 140872403
1-pyridin-2-yl-4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 11143376
pyridine;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrole
CID 157407831
N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 11702585
N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]formamide
CID 18423066
ethane;1-[1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]piperazine
CID 177033786
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine (CID 165340663) is 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine is CC1(C)OB(c2ccc(CN3CCN(c4ncccn4)CC3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is VBOWPXCVHNFJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN4O2/c1-20(2)21(3,4)28-22(27-20)18-8-6-17(7-9-18)16-25-12-14-26(15-13-25)19-23-10-5-11-24-19/h5-11H,12-16H2,1-4H3.
What are the key properties of 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine?
2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 380.30 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 165340663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).