4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one

C19H23N3O2 — CID 90651078

IUPAC4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCC(c2ccncn2)C1
InChIInChI=1S/C19H23N3O2/c23-19(9-5-13-24-17-7-2-1-3-8-17)22-12-4-6-16(14-22)18-10-11-20-15-21-18/h1-3,7-8,10-11,15-16H,4-6,9,12-14H2
InChIKeyIALJETGXGYDZEL-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.04
Rot. Bonds6

About 4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one

4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one (PubChem CID 90651078) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one
PubChem CID90651078
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccccc1)N1CCCC(c2ccncn2)C1
InChIInChI=1S/C19H23N3O2/c23-19(9-5-13-24-17-7-2-1-3-8-17)22-12-4-6-16(14-22)18-10-11-20-15-21-18/h1-3,7-8,10-11,15-16H,4-6,9,12-14H2
InChIKeyIALJETGXGYDZEL-UHFFFAOYSA-N
XLogP3.04
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124971378
3-(2-methylpyrazol-3-yl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
CID 124989317
2-[3-oxo-3-(3-pyrimidin-4-ylpiperidin-1-yl)propyl]-3H-isoindol-1-one
CID 86285552
(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
CID 125018008
2-(4-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124965599
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 90649172
1-[3-(methylaminomethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119394761
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]propan-1-one
CID 125013242
N-[2-oxo-2-(3-pyrimidin-4-ylpiperidin-1-yl)ethyl]methanesulfonamide
CID 110096368
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124964626
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110114925

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one?
The IUPAC name of 4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one (CID 90651078) is 4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one is O=C(CCCOc1ccccc1)N1CCCC(c2ccncn2)C1.
What is the InChIKey of 4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one?
The InChIKey is IALJETGXGYDZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c23-19(9-5-13-24-17-7-2-1-3-8-17)22-12-4-6-16(14-22)18-10-11-20-15-21-18/h1-3,7-8,10-11,15-16H,4-6,9,12-14H2.
What are the key properties of 4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one?
4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one has a molecular weight of 325.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 90651078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).