1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate

C13H20N4O4S — CID 20689204

IUPAC1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate
SMILESCC(=O)OC(C)c1nccc(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C13H20N4O4S/c1-10(21-11(2)18)13-14-5-4-12(15-13)16-6-8-17(9-7-16)22(3,19)20/h4-5,10H,6-9H2,1-3H3
InChIKeyDUNWASLYTOJWRN-UHFFFAOYSA-N
MW328.39 g/mol
LogP0.18
Rot. Bonds4

About 1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate

1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate (PubChem CID 20689204) has the molecular formula C13H20N4O4S and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate.

Molecular Properties

Compound Name1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate
PubChem CID20689204
Molecular FormulaC13H20N4O4S
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate
SMILESCC(=O)OC(C)c1nccc(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C13H20N4O4S/c1-10(21-11(2)18)13-14-5-4-12(15-13)16-6-8-17(9-7-16)22(3,19)20/h4-5,10H,6-9H2,1-3H3
InChIKeyDUNWASLYTOJWRN-UHFFFAOYSA-N
XLogP0.18
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate?
The IUPAC name of 1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate (CID 20689204) is 1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate.
What is the SMILES notation for 1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate?
The canonical SMILES for 1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate is CC(=O)OC(C)c1nccc(N2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate?
The InChIKey is DUNWASLYTOJWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S/c1-10(21-11(2)18)13-14-5-4-12(15-13)16-6-8-17(9-7-16)22(3,19)20/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate?
1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate has a molecular weight of 328.39 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]ethyl acetate is sourced from PubChem (CID 20689204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).