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

C10H13ClN4O — CID 4149207

IUPAC2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CCl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C10H13ClN4O/c11-8-9(16)14-4-6-15(7-5-14)10-12-2-1-3-13-10/h1-3H,4-8H2
InChIKeyQOSZOMQTJFDQSE-UHFFFAOYSA-N
MW240.69 g/mol
LogP0.36
Rot. Bonds2

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

2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 4149207) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is 2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID4149207
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC Name2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CCl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C10H13ClN4O/c11-8-9(16)14-4-6-15(7-5-14)10-12-2-1-3-13-10/h1-3H,4-8H2
InChIKeyQOSZOMQTJFDQSE-UHFFFAOYSA-N
XLogP0.36
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 4149207) is 2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CCl)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is QOSZOMQTJFDQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O/c11-8-9(16)14-4-6-15(7-5-14)10-12-2-1-3-13-10/h1-3H,4-8H2.
What are the key properties of 2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 240.69 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4149207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).