1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol

C23H26N4O3 — CID 42909864

IUPAC1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
SMILESOC(COc1ccc(Oc2ccccc2)cc1)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H26N4O3/c28-19(17-26-13-15-27(16-14-26)23-24-11-4-12-25-23)18-29-20-7-9-22(10-8-20)30-21-5-2-1-3-6-21/h1-12,19,28H,13-18H2
InChIKeyRGNARYFLBDPMNC-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.83
Rot. Bonds8

About 1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol

1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol (PubChem CID 42909864) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
PubChem CID42909864
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
SMILESOC(COc1ccc(Oc2ccccc2)cc1)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H26N4O3/c28-19(17-26-13-15-27(16-14-26)23-24-11-4-12-25-23)18-29-20-7-9-22(10-8-20)30-21-5-2-1-3-6-21/h1-12,19,28H,13-18H2
InChIKeyRGNARYFLBDPMNC-UHFFFAOYSA-N
XLogP2.83
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
1-(4-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 4041027
1-(4-ethoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 51160406
2-[4-[2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]acetonitrile
CID 55382085
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 5150847
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53347090
methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 52532865
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-(4-phenylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2940158
(2S)-1-(2-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 95390818
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol (CID 42909864) is 1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol is OC(COc1ccc(Oc2ccccc2)cc1)CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
The InChIKey is RGNARYFLBDPMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c28-19(17-26-13-15-27(16-14-26)23-24-11-4-12-25-23)18-29-20-7-9-22(10-8-20)30-21-5-2-1-3-6-21/h1-12,19,28H,13-18H2.
What are the key properties of 1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol?
1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol has a molecular weight of 406.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 42909864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).