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

C16H17ClN4O — CID 5163593

IUPAC2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17ClN4O/c17-14-4-2-13(3-5-14)12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12H2
InChIKeyONKTTXQXYKXKQV-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.02
Rot. Bonds3

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

2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 5163593) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID5163593
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H17ClN4O/c17-14-4-2-13(3-5-14)12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12H2
InChIKeyONKTTXQXYKXKQV-UHFFFAOYSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 34160717
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109002819
N-[(4-chlorophenyl)methyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108507791
2-(4-chlorophenyl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 42111861
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642237
2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 71800021
2-(1H-indol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 84577578
1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 139532120
[4-[(4-chlorophenoxy)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9243250

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 5163593) is 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ONKTTXQXYKXKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-14-4-2-13(3-5-14)12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12H2.
What are the key properties of 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 316.79 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 5163593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).