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

C19H24N4O2 — CID 127115943

IUPAC4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H24N4O2/c1-16-6-2-3-7-17(16)25-15-4-8-18(24)22-11-13-23(14-12-22)19-20-9-5-10-21-19/h2-3,5-7,9-10H,4,8,11-15H2,1H3
InChIKeyWWNZLXVDOBEMRE-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.29
Rot. Bonds6

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

4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 127115943) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID127115943
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H24N4O2/c1-16-6-2-3-7-17(16)25-15-4-8-18(24)22-11-13-23(14-12-22)19-20-9-5-10-21-19/h2-3,5-7,9-10H,4,8,11-15H2,1H3
InChIKeyWWNZLXVDOBEMRE-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.29
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-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
4-(2-methylphenoxy)-1-[4-(4-methylquinolin-2-yl)piperazin-1-yl]butan-1-one
CID 108765125
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108536306
1-(4-methylazepan-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 60599847
2-(2,6-dimethylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4816169
4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
CID 108569182
1-(4-butylsulfonylpiperazin-1-yl)-4-(2-methylphenoxy)butan-1-one
CID 108569153
1-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547093

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (CID 127115943) is 4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is Cc1ccccc1OCCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is WWNZLXVDOBEMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-16-6-2-3-7-17(16)25-15-4-8-18(24)22-11-13-23(14-12-22)19-20-9-5-10-21-19/h2-3,5-7,9-10H,4,8,11-15H2,1H3.
What are the key properties of 4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 340.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 127115943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).