3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol

C20H27FN4O — CID 10428490

IUPAC3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol
SMILESCCC(O)(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN4O/c1-2-20(26,17-5-7-18(21)8-6-17)9-3-12-24-13-15-25(16-14-24)19-22-10-4-11-23-19/h4-8,10-11,26H,2-3,9,12-16H2,1H3
InChIKeyYYTBMHOKZFPJNJ-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.82
Rot. Bonds7

About 3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol

3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol (PubChem CID 10428490) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol
PubChem CID10428490
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol
SMILESCCC(O)(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H27FN4O/c1-2-20(26,17-5-7-18(21)8-6-17)9-3-12-24-13-15-25(16-14-24)19-22-10-4-11-23-19/h4-8,10-11,26H,2-3,9,12-16H2,1H3
InChIKeyYYTBMHOKZFPJNJ-UHFFFAOYSA-N
XLogP2.82
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol?
The IUPAC name of 3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol (CID 10428490) is 3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol.
What is the SMILES notation for 3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol?
The canonical SMILES for 3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol is CCC(O)(CCCN1CCN(c2ncccn2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol?
The InChIKey is YYTBMHOKZFPJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-2-20(26,17-5-7-18(21)8-6-17)9-3-12-24-13-15-25(16-14-24)19-22-10-4-11-23-19/h4-8,10-11,26H,2-3,9,12-16H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol?
3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol has a molecular weight of 358.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)hexan-3-ol is sourced from PubChem (CID 10428490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).