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

C15H19FN4O — CID 90962133

IUPAC2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol
SMILESOc1c(F)cccc1CN1CCN(C2=NC=NCC2)CC1
InChIInChI=1S/C15H19FN4O/c16-13-3-1-2-12(15(13)21)10-19-6-8-20(9-7-19)14-4-5-17-11-18-14/h1-3,11,21H,4-10H2
InChIKeyCNHBULYKAPEUHH-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.48
Rot. Bonds2

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

2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol (PubChem CID 90962133) 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]-6-fluorophenol.

Molecular Properties

Compound Name2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol
PubChem CID90962133
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol
SMILESOc1c(F)cccc1CN1CCN(C2=NC=NCC2)CC1
InChIInChI=1S/C15H19FN4O/c16-13-3-1-2-12(15(13)21)10-19-6-8-20(9-7-19)14-4-5-17-11-18-14/h1-3,11,21H,4-10H2
InChIKeyCNHBULYKAPEUHH-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol?
The IUPAC name of 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol (CID 90962133) is 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol.
What is the SMILES notation for 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol?
The canonical SMILES for 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol is Oc1c(F)cccc1CN1CCN(C2=NC=NCC2)CC1.
What is the InChIKey of 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol?
The InChIKey is CNHBULYKAPEUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c16-13-3-1-2-12(15(13)21)10-19-6-8-20(9-7-19)14-4-5-17-11-18-14/h1-3,11,21H,4-10H2.
What are the key properties of 2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-fluorophenol?
2-[[4-(4,5-dihydropyrimidin-6-yl)piperazin-1-yl]methyl]-6-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]-6-fluorophenol is sourced from PubChem (CID 90962133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).