4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one

C19H23ClN4O2 — CID 108755402

IUPAC4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCc1cc(N2CCN(C(=O)CCCOc3ccccc3Cl)CC2)ncn1
InChIInChI=1S/C19H23ClN4O2/c1-15-13-18(22-14-21-15)23-8-10-24(11-9-23)19(25)7-4-12-26-17-6-3-2-5-16(17)20/h2-3,5-6,13-14H,4,7-12H2,1H3
InChIKeyCEVILXFBBBGFJG-UHFFFAOYSA-N
MW374.87 g/mol
LogP2.95
Rot. Bonds6

About 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one

4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 108755402) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID108755402
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESCc1cc(N2CCN(C(=O)CCCOc3ccccc3Cl)CC2)ncn1
InChIInChI=1S/C19H23ClN4O2/c1-15-13-18(22-14-21-15)23-8-10-24(11-9-23)19(25)7-4-12-26-17-6-3-2-5-16(17)20/h2-3,5-6,13-14H,4,7-12H2,1H3
InChIKeyCEVILXFBBBGFJG-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one 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

4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108759695
4-(2,6-dimethylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755393
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
2-[6-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108755320
4-(2-bromophenoxy)-1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 55877115
2-(2-chlorophenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516926
2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133300459
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062
2-(4-chloro-3-methylphenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755381
(2-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755273
4-(2-chlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547054

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 108755402) is 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one is Cc1cc(N2CCN(C(=O)CCCOc3ccccc3Cl)CC2)ncn1.
What is the InChIKey of 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is CEVILXFBBBGFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-15-13-18(22-14-21-15)23-8-10-24(11-9-23)19(25)7-4-12-26-17-6-3-2-5-16(17)20/h2-3,5-6,13-14H,4,7-12H2,1H3.
What are the key properties of 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 374.87 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108755402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).