4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

C18H21ClN4O2 — CID 49316833

IUPAC4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21ClN4O2/c19-15-5-1-2-6-16(15)25-14-3-7-17(24)22-10-12-23(13-11-22)18-20-8-4-9-21-18/h1-2,4-6,8-9H,3,7,10-14H2
InChIKeyCCBNLVDKVDSFIY-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.64
Rot. Bonds6

About 4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 49316833) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID49316833
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H21ClN4O2/c19-15-5-1-2-6-16(15)25-14-3-7-17(24)22-10-12-23(13-11-22)18-20-8-4-9-21-18/h1-2,4-6,8-9H,3,7,10-14H2
InChIKeyCCBNLVDKVDSFIY-UHFFFAOYSA-N
XLogP2.64
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
4-(2-chlorophenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536281
4-(2-chlorophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108755402
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
4-(2-chlorophenoxy)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108759695
1-[4-[4-(2-chlorophenoxy)butanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547062
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 49488608
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
4-(2-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547056
3-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108536272
(2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8542124
4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547059

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (CID 49316833) is 4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is O=C(CCCOc1ccccc1Cl)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is CCBNLVDKVDSFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-15-5-1-2-6-16(15)25-14-3-7-17(24)22-10-12-23(13-11-22)18-20-8-4-9-21-18/h1-2,4-6,8-9H,3,7,10-14H2.
What are the key properties of 4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 360.85 g/mol, XLogP of 2.64, 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-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 49316833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).