(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one

C18H19N3O — CID 125018008

IUPAC(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C18H19N3O/c22-18(9-8-15-5-2-1-3-6-15)21-12-4-7-16(13-21)17-10-11-19-14-20-17/h1-3,5-6,8-11,14,16H,4,7,12-13H2/b9-8+/t16-/m0/s1
InChIKeyXLNXVLQJTVMZSN-FDMDGMSGSA-N
MW293.37 g/mol
LogP2.90
Rot. Bonds3

About (E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 125018008) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is (E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
PubChem CID125018008
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC[C@H](c2ccncn2)C1
InChIInChI=1S/C18H19N3O/c22-18(9-8-15-5-2-1-3-6-15)21-12-4-7-16(13-21)17-10-11-19-14-20-17/h1-3,5-6,8-11,14,16H,4,7,12-13H2/b9-8+/t16-/m0/s1
InChIKeyXLNXVLQJTVMZSN-FDMDGMSGSA-N
XLogP2.90
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-phenyl-1-(3-pyrazin-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 110102492
(E)-1-[(3R)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 124952111
4-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]pyrimidine
CID 74242201
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
4-phenoxy-1-(3-pyrimidin-4-ylpiperidin-1-yl)butan-1-one
CID 90651078
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 90649172
2-(2-methoxyphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124971378
2-methyl-1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-pyrrol-1-ylpropan-1-one
CID 131901880
[1-(2-fluorophenyl)cyclopropyl]-[(3R)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 124991616
1-(3-pyrimidin-4-ylpiperidin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 110114925
(E)-1-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 51984699

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one (CID 125018008) is (E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCC[C@H](c2ccncn2)C1.
What is the InChIKey of (E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is XLNXVLQJTVMZSN-FDMDGMSGSA-N. The full InChI is InChI=1S/C18H19N3O/c22-18(9-8-15-5-2-1-3-6-15)21-12-4-7-16(13-21)17-10-11-19-14-20-17/h1-3,5-6,8-11,14,16H,4,7,12-13H2/b9-8+/t16-/m0/s1.
What are the key properties of (E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 293.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 125018008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).