methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate

C13H18N4O3 — CID 110756099

IUPACmethyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H18N4O3/c1-20-12(19)4-3-11(18)16-7-9-17(10-8-16)13-14-5-2-6-15-13/h2,5-6H,3-4,7-10H2,1H3
InChIKeyAAHDBTFGLOSIKJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.08
Rot. Bonds4

About methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate

methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate (PubChem CID 110756099) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
PubChem CID110756099
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Namemethyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
SMILESCOC(=O)CCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H18N4O3/c1-20-12(19)4-3-11(18)16-7-9-17(10-8-16)13-14-5-2-6-15-13/h2,5-6H,3-4,7-10H2,1H3
InChIKeyAAHDBTFGLOSIKJ-UHFFFAOYSA-N
XLogP0.08
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110854951
methyl 4-[(4-pyrimidin-2-ylpiperazine-1-carbothioyl)amino]butanoate
CID 9053685
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
methyl 3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanoate;hydroiodide
CID 111207595
4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119827999
methyl 7-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 111205803
tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 51217256
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate
CID 110715617
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 43537360

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
The IUPAC name of methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate (CID 110756099) is methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
The canonical SMILES for methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate is COC(=O)CCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
The InChIKey is AAHDBTFGLOSIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-20-12(19)4-3-11(18)16-7-9-17(10-8-16)13-14-5-2-6-15-13/h2,5-6H,3-4,7-10H2,1H3.
What are the key properties of methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate has a molecular weight of 278.31 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate is sourced from PubChem (CID 110756099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).