2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C18H22ClN5O — CID 109002819

IUPAC2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNCCc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22ClN5O/c19-16-4-2-15(3-5-16)6-9-20-14-17(25)23-10-12-24(13-11-23)18-21-7-1-8-22-18/h1-5,7-8,20H,6,9-14H2
InChIKeyLFLQANQLJQBHOG-UHFFFAOYSA-N
MW359.86 g/mol
LogP1.61
Rot. Bonds6

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

2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 109002819) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID109002819
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNCCc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H22ClN5O/c19-16-4-2-15(3-5-16)6-9-20-14-17(25)23-10-12-24(13-11-23)18-21-7-1-8-22-18/h1-5,7-8,20H,6,9-14H2
InChIKeyLFLQANQLJQBHOG-UHFFFAOYSA-N
XLogP1.61
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109002818
2-[2-(4-chlorophenyl)ethylamino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002113
2-(3-phenylpropylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004865
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-[2-(4-chlorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 60672436
2-(propylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 60671666
3-(2-phenylethylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109024262
2-(butylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108993062
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 34160717
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561
N-[2-(4-chlorophenyl)ethyl]-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442114
N-[(4-chlorophenyl)methyl]-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108507791

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 109002819) is 2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CNCCc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is LFLQANQLJQBHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c19-16-4-2-15(3-5-16)6-9-20-14-17(25)23-10-12-24(13-11-23)18-21-7-1-8-22-18/h1-5,7-8,20H,6,9-14H2.
What are the key properties of 2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 359.86 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109002819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).