3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C22H30N6O — CID 109026957

IUPAC3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H30N6O/c29-21(27-15-17-28(18-16-27)22-23-8-4-9-24-22)7-10-25-11-13-26(14-12-25)19-20-5-2-1-3-6-20/h1-6,8-9H,7,10-19H2
InChIKeyVUYGUHTVPGIEJD-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.33
Rot. Bonds6

About 3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 109026957) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID109026957
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESO=C(CCN1CCN(Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H30N6O/c29-21(27-15-17-28(18-16-27)22-23-8-4-9-24-22)7-10-25-11-13-26(14-12-25)19-20-5-2-1-3-6-20/h1-6,8-9H,7,10-19H2
InChIKeyVUYGUHTVPGIEJD-UHFFFAOYSA-N
XLogP1.33
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-Methylbenzoyl)-1-piperazinyl]pyrimidine
CID 896524
2-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 750803
Phenyl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2368501
2-(4-Benzylpiperazin-1-yl)pyrimidine
CID 3716622
2-[4-(4-Methylbenzoyl)piperazin-1-yl]pyrimidine
CID 903798
(3-Fluorophenyl)-(2-pyrimidin-2-yl-2,7-diazaspiro[3.5]nonan-7-yl)methanone
CID 3234351
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-4-carboxamide
CID 39539451
2-[4-[[3-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 750850
2-[4-[(2-Fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 764708
2-[4-[(4-Ethylphenyl)methyl]piperazin-1-yl]pyrimidine
CID 791481
2-fluoro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 2431976
(2,4-Dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2554447

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 109026957) is 3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is O=C(CCN1CCN(Cc2ccccc2)CC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is VUYGUHTVPGIEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c29-21(27-15-17-28(18-16-27)22-23-8-4-9-24-22)7-10-25-11-13-26(14-12-25)19-20-5-2-1-3-6-20/h1-6,8-9H,7,10-19H2.
What are the key properties of 3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 394.52 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 109026957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).