1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol

C17H19Cl3N4O2 — CID 4570443

IUPAC1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol
SMILESOC(COc1cc(Cl)c(Cl)cc1Cl)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19Cl3N4O2/c18-13-8-15(20)16(9-14(13)19)26-11-12(25)10-23-4-6-24(7-5-23)17-21-2-1-3-22-17/h1-3,8-9,12,25H,4-7,10-11H2
InChIKeyPLYGMUNHSBSGQV-UHFFFAOYSA-N
MW417.72 g/mol
LogP3.00
Rot. Bonds6

About 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol

1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol (PubChem CID 4570443) has the molecular formula C17H19Cl3N4O2 and a molecular weight of 417.72 g/mol. Its IUPAC name is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol
PubChem CID4570443
Molecular FormulaC17H19Cl3N4O2
Molecular Weight417.72 g/mol
Exact Mass416.06
IUPAC Name1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol
SMILESOC(COc1cc(Cl)c(Cl)cc1Cl)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H19Cl3N4O2/c18-13-8-15(20)16(9-14(13)19)26-11-12(25)10-23-4-6-24(7-5-23)17-21-2-1-3-22-17/h1-3,8-9,12,25H,4-7,10-11H2
InChIKeyPLYGMUNHSBSGQV-UHFFFAOYSA-N
XLogP3.00
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.72
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol?
The IUPAC name of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol (CID 4570443) is 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol.
What is the SMILES notation for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol?
The canonical SMILES for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol is OC(COc1cc(Cl)c(Cl)cc1Cl)CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol?
The InChIKey is PLYGMUNHSBSGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl3N4O2/c18-13-8-15(20)16(9-14(13)19)26-11-12(25)10-23-4-6-24(7-5-23)17-21-2-1-3-22-17/h1-3,8-9,12,25H,4-7,10-11H2.
What are the key properties of 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol?
1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol has a molecular weight of 417.72 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-(2,4,5-trichlorophenoxy)propan-2-ol is sourced from PubChem (CID 4570443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).