4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one

C24H26N4O2 — CID 56537482

IUPAC4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H26N4O2/c29-23(12-7-19-30-21-10-5-2-6-11-21)28-17-15-27(16-18-28)22-13-14-25-24(26-22)20-8-3-1-4-9-20/h1-6,8-11,13-14H,7,12,15-19H2
InChIKeyUIHZAHHMUUQGIS-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.65
Rot. Bonds7

About 4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one

4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one (PubChem CID 56537482) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
PubChem CID56537482
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCN(c2ccnc(-c3ccccc3)n2)CC1
InChIInChI=1S/C24H26N4O2/c29-23(12-7-19-30-21-10-5-2-6-11-21)28-17-15-27(16-18-28)22-13-14-25-24(26-22)20-8-3-1-4-9-20/h1-6,8-11,13-14H,7,12,15-19H2
InChIKeyUIHZAHHMUUQGIS-UHFFFAOYSA-N
XLogP3.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.65
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

3-(3-chlorophenoxy)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537192
5-oxo-5-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-N-propylpentanamide
CID 75463637
1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 75463330
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341
3-(1H-indol-3-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537546
3-(1-phenylpyrazol-4-yl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56537547
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 55345739
2-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537459
2-(2-methylphenyl)sulfanyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537337
2-(N-ethylanilino)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537209

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one (CID 56537482) is 4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one is O=C(CCCOc1ccccc1)N1CCN(c2ccnc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
The InChIKey is UIHZAHHMUUQGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c29-23(12-7-19-30-21-10-5-2-6-11-21)28-17-15-27(16-18-28)22-13-14-25-24(26-22)20-8-3-1-4-9-20/h1-6,8-11,13-14H,7,12,15-19H2.
What are the key properties of 4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one?
4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one has a molecular weight of 402.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 56537482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).