3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one

C25H28N4O2 — CID 121064409

IUPAC3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
SMILESCCc1cc(=O)n(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C25H28N4O2/c1-2-22-17-23(30)29(19-26-22)18-24(31)27-13-15-28(16-14-27)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19,25H,2,13-16,18H2,1H3
InChIKeyGYKJHIFQYQGWNL-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.74
Rot. Bonds6

About 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one

3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one (PubChem CID 121064409) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
PubChem CID121064409
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
SMILESCCc1cc(=O)n(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C25H28N4O2/c1-2-22-17-23(30)29(19-26-22)18-24(31)27-13-15-28(16-14-27)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19,25H,2,13-16,18H2,1H3
InChIKeyGYKJHIFQYQGWNL-UHFFFAOYSA-N
XLogP2.74
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064280
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one
CID 30935960
3-[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064390
N,N-dibenzyl-2-(4-ethyl-6-oxopyrimidin-1-yl)acetamide
CID 121064379
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methoxypiperidin-1-yl)ethanone
CID 55475688
(5S)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-5-ethyl-5-methylimidazolidine-2,4-dione
CID 31482275
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 121051527
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
CID 121051087
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one?
The IUPAC name of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one (CID 121064409) is 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one?
The canonical SMILES for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one is CCc1cc(=O)n(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1.
What is the InChIKey of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one?
The InChIKey is GYKJHIFQYQGWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-22-17-23(30)29(19-26-22)18-24(31)27-13-15-28(16-14-27)25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,17,19,25H,2,13-16,18H2,1H3.
What are the key properties of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one?
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one has a molecular weight of 416.53 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one is sourced from PubChem (CID 121064409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).