2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol

C15H19FN4O — CID 91589356

IUPAC2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CN1CCN(C2=NC=NCC2)CC1
InChIInChI=1S/C15H19FN4O/c16-13-1-2-14(21)12(9-13)10-19-5-7-20(8-6-19)15-3-4-17-11-18-15/h1-2,9,11,21H,3-8,10H2
InChIKeyNKPGPKMGASGCOK-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.48
Rot. Bonds2

About 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol

2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol (PubChem CID 91589356) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol
PubChem CID91589356
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol
SMILESOc1ccc(F)cc1CN1CCN(C2=NC=NCC2)CC1
InChIInChI=1S/C15H19FN4O/c16-13-1-2-14(21)12(9-13)10-19-5-7-20(8-6-19)15-3-4-17-11-18-15/h1-2,9,11,21H,3-8,10H2
InChIKeyNKPGPKMGASGCOK-UHFFFAOYSA-N
XLogP1.48
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol?
The IUPAC name of 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol (CID 91589356) is 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol.
What is the SMILES notation for 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol?
The canonical SMILES for 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol is Oc1ccc(F)cc1CN1CCN(C2=NC=NCC2)CC1.
What is the InChIKey of 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol?
The InChIKey is NKPGPKMGASGCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c16-13-1-2-14(21)12(9-13)10-19-5-7-20(8-6-19)15-3-4-17-11-18-15/h1-2,9,11,21H,3-8,10H2.
What are the key properties of 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol?
2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol has a molecular weight of 290.34 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-4-fluorophenol is sourced from PubChem (CID 91589356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).