2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol

C21H21FN4O — CID 137099278

IUPAC2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol
SMILESOc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H21FN4O/c22-18-4-1-2-5-19(18)26-12-10-25(11-13-26)15-17-14-16(6-7-20(17)27)21-23-8-3-9-24-21/h1-9,14,27H,10-13,15H2
InChIKeyZHAAGCWLXAAWEO-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.31
Rot. Bonds4

About 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol (PubChem CID 137099278) has the molecular formula C21H21FN4O and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol.

Molecular Properties

Compound Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol
PubChem CID137099278
Molecular FormulaC21H21FN4O
Molecular Weight364.42 g/mol
Exact Mass364.17
IUPAC Name2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol
SMILESOc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C21H21FN4O/c22-18-4-1-2-5-19(18)26-12-10-25(11-13-26)15-17-14-16(6-7-20(17)27)21-23-8-3-9-24-21/h1-9,14,27H,10-13,15H2
InChIKeyZHAAGCWLXAAWEO-UHFFFAOYSA-N
XLogP3.31
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol?
The IUPAC name of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol (CID 137099278) is 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol.
What is the SMILES notation for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol?
The canonical SMILES for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol is Oc1ccc(-c2ncccn2)cc1CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol?
The InChIKey is ZHAAGCWLXAAWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O/c22-18-4-1-2-5-19(18)26-12-10-25(11-13-26)15-17-14-16(6-7-20(17)27)21-23-8-3-9-24-21/h1-9,14,27H,10-13,15H2.
What are the key properties of 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol?
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol has a molecular weight of 364.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-pyrimidin-2-ylphenol is sourced from PubChem (CID 137099278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).