tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate

C15H24N4O4S — CID 135263313

IUPACtert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1cnc(N2CCN(S(C)(=O)=O)CC2)nc1
InChIInChI=1S/C15H24N4O4S/c1-15(2,3)23-13(20)9-12-10-16-14(17-11-12)18-5-7-19(8-6-18)24(4,21)22/h10-11H,5-9H2,1-4H3
InChIKeyHWIDDDOUWVSRLJ-UHFFFAOYSA-N
MW356.45 g/mol
LogP0.44
Rot. Bonds4

About tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate

tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate (PubChem CID 135263313) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate
PubChem CID135263313
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Nametert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate
SMILESCC(C)(C)OC(=O)Cc1cnc(N2CCN(S(C)(=O)=O)CC2)nc1
InChIInChI=1S/C15H24N4O4S/c1-15(2,3)23-13(20)9-12-10-16-14(17-11-12)18-5-7-19(8-6-18)24(4,21)22/h10-11H,5-9H2,1-4H3
InChIKeyHWIDDDOUWVSRLJ-UHFFFAOYSA-N
XLogP0.44
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate (CID 135263313) is tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate is CC(C)(C)OC(=O)Cc1cnc(N2CCN(S(C)(=O)=O)CC2)nc1.
What is the InChIKey of tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate?
The InChIKey is HWIDDDOUWVSRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c1-15(2,3)23-13(20)9-12-10-16-14(17-11-12)18-5-7-19(8-6-18)24(4,21)22/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate?
tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate has a molecular weight of 356.45 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate is sourced from PubChem (CID 135263313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).