[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

C14H21N5O5S — CID 30906273

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(=O)N1CCN(S(C)(=O)=O)CC1)c1ncccn1
InChIInChI=1S/C14H21N5O5S/c1-17(14-15-4-3-5-16-14)10-13(21)24-11-12(20)18-6-8-19(9-7-18)25(2,22)23/h3-5H,6-11H2,1-2H3
InChIKeyIAEYRWUKSPILBC-UHFFFAOYSA-N
MW371.42 g/mol
LogP-1.44
Rot. Bonds6

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 30906273) has the molecular formula C14H21N5O5S and a molecular weight of 371.42 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID30906273
Molecular FormulaC14H21N5O5S
Molecular Weight371.42 g/mol
Exact Mass371.13
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCN(CC(=O)OCC(=O)N1CCN(S(C)(=O)=O)CC1)c1ncccn1
InChIInChI=1S/C14H21N5O5S/c1-17(14-15-4-3-5-16-14)10-13(21)24-11-12(20)18-6-8-19(9-7-18)25(2,22)23/h3-5H,6-11H2,1-2H3
InChIKeyIAEYRWUKSPILBC-UHFFFAOYSA-N
XLogP-1.44
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 5-1.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 30906273) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is CN(CC(=O)OCC(=O)N1CCN(S(C)(=O)=O)CC1)c1ncccn1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is IAEYRWUKSPILBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O5S/c1-17(14-15-4-3-5-16-14)10-13(21)24-11-12(20)18-6-8-19(9-7-18)25(2,22)23/h3-5H,6-11H2,1-2H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 371.42 g/mol, XLogP of -1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 30906273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).