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

C18H22N4O — CID 2970650

IUPAC2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESCCC(C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C18H22N4O/c1-2-16(15-7-4-3-5-8-15)17(23)21-11-13-22(14-12-21)18-19-9-6-10-20-18/h3-10,16H,2,11-14H2,1H3
InChIKeyJBPWNVSAEHJGCB-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.32
Rot. Bonds4

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

2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 2970650) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID2970650
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESCCC(C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1
InChIInChI=1S/C18H22N4O/c1-2-16(15-7-4-3-5-8-15)17(23)21-11-13-22(14-12-21)18-19-9-6-10-20-18/h3-10,16H,2,11-14H2,1H3
InChIKeyJBPWNVSAEHJGCB-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 46454398
2,2-diphenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 3636025
2-phenyl-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 56537149
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 119827962
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119827961
(2S)-2-ethyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 102428225
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 122343368
6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 71094905
1-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 121031877
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (CID 2970650) is 2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is CCC(C(=O)N1CCN(c2ncccn2)CC1)c1ccccc1.
What is the InChIKey of 2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is JBPWNVSAEHJGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-16(15-7-4-3-5-8-15)17(23)21-11-13-22(14-12-21)18-19-9-6-10-20-18/h3-10,16H,2,11-14H2,1H3.
What are the key properties of 2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 2970650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).