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

C16H26N6O — CID 110854951

IUPAC3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(CCC(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C16H26N6O/c1-19-7-9-20(10-8-19)6-3-15(23)21-11-13-22(14-12-21)16-17-4-2-5-18-16/h2,4-5H,3,6-14H2,1H3
InChIKeyRKHYJRABWFOFFR-UHFFFAOYSA-N
MW318.42 g/mol
LogP-0.24
Rot. Bonds4

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

3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 110854951) has the molecular formula C16H26N6O and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID110854951
Molecular FormulaC16H26N6O
Molecular Weight318.42 g/mol
Exact Mass318.22
IUPAC Name3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(CCC(=O)N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C16H26N6O/c1-19-7-9-20(10-8-19)6-3-15(23)21-11-13-22(14-12-21)16-17-4-2-5-18-16/h2,4-5H,3,6-14H2,1H3
InChIKeyRKHYJRABWFOFFR-UHFFFAOYSA-N
XLogP-0.24
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
1-(4-aminopiperidin-1-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 39311838
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109029805
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
1-(4-methylpiperazin-1-yl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 109017216
2-[4-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,4-diazepan-1-yl]benzonitrile
CID 60500892
ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762
1-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 46968893
4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119827999
tert-butyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate
CID 115580851

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 110854951) is 3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is CN1CCN(CCC(=O)N2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is RKHYJRABWFOFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c1-19-7-9-20(10-8-19)6-3-15(23)21-11-13-22(14-12-21)16-17-4-2-5-18-16/h2,4-5H,3,6-14H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 318.42 g/mol, XLogP of -0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 110854951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).