4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride

C12H21Cl2N5O — CID 119827999

IUPAC4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H19N5O.2ClH/c13-4-1-3-11(18)16-7-9-17(10-8-16)12-14-5-2-6-15-12;;/h2,5-6H,1,3-4,7-10,13H2;2*1H
InChIKeyPKYOLCYWHBLPDX-UHFFFAOYSA-N
MW322.24 g/mol
LogP0.71
Rot. Bonds4

About 4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride

4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride (PubChem CID 119827999) has the molecular formula C12H21Cl2N5O and a molecular weight of 322.24 g/mol. Its IUPAC name is 4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
PubChem CID119827999
Molecular FormulaC12H21Cl2N5O
Molecular Weight322.24 g/mol
Exact Mass321.11
IUPAC Name4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C12H19N5O.2ClH/c13-4-1-3-11(18)16-7-9-17(10-8-16)12-14-5-2-6-15-12;;/h2,5-6H,1,3-4,7-10,13H2;2*1H
InChIKeyPKYOLCYWHBLPDX-UHFFFAOYSA-N
XLogP0.71
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
2-[4-(4-aminobutanoyl)piperazin-1-yl]pyridine-3-carboxamide;dihydrochloride
CID 119850254
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
1-(4-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 110298115
3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
4-amino-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 119863990
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
4-(2-methylphenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 127115943
4-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 75415581
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
4-amino-1-(4-thiophen-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119894828

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride (CID 119827999) is 4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride is Cl.Cl.NCCCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The InChIKey is PKYOLCYWHBLPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O.2ClH/c13-4-1-3-11(18)16-7-9-17(10-8-16)12-14-5-2-6-15-12;;/h2,5-6H,1,3-4,7-10,13H2;2*1H.
What are the key properties of 4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride has a molecular weight of 322.24 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 119827999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).