2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C17H19ClN4O2 — CID 4212713

IUPAC2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCN(c3ncccn3)CC2)ccc1Cl
InChIInChI=1S/C17H19ClN4O2/c1-13-11-14(3-4-15(13)18)24-12-16(23)21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2-6,11H,7-10,12H2,1H3
InChIKeyHQMUNGLNKSNHGR-UHFFFAOYSA-N
MW346.82 g/mol
LogP2.17
Rot. Bonds4

About 2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 4212713) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID4212713
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCN(c3ncccn3)CC2)ccc1Cl
InChIInChI=1S/C17H19ClN4O2/c1-13-11-14(3-4-15(13)18)24-12-16(23)21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2-6,11H,7-10,12H2,1H3
InChIKeyHQMUNGLNKSNHGR-UHFFFAOYSA-N
XLogP2.17
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 4212713) is 2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1cc(OCC(=O)N2CCN(c3ncccn3)CC2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is HQMUNGLNKSNHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-13-11-14(3-4-15(13)18)24-12-16(23)21-7-9-22(10-8-21)17-19-5-2-6-20-17/h2-6,11H,7-10,12H2,1H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 346.82 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4212713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).