5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one

C13H22N4O3S — CID 135515954

IUPAC5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(N2CCN(S(=O)(=O)CC)CC2)[nH]c1=O
InChIInChI=1S/C13H22N4O3S/c1-4-11-10(3)14-13(15-12(11)18)16-6-8-17(9-7-16)21(19,20)5-2/h4-9H2,1-3H3,(H,14,15,18)
InChIKeyUWPNSXJOCGQNFB-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.11
Rot. Bonds4

About 5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one

5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135515954) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135515954
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(N2CCN(S(=O)(=O)CC)CC2)[nH]c1=O
InChIInChI=1S/C13H22N4O3S/c1-4-11-10(3)14-13(15-12(11)18)16-6-8-17(9-7-16)21(19,20)5-2/h4-9H2,1-3H3,(H,14,15,18)
InChIKeyUWPNSXJOCGQNFB-UHFFFAOYSA-N
XLogP0.11
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one (CID 135515954) is 5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(N2CCN(S(=O)(=O)CC)CC2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is UWPNSXJOCGQNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-4-11-10(3)14-13(15-12(11)18)16-6-8-17(9-7-16)21(19,20)5-2/h4-9H2,1-3H3,(H,14,15,18).
What are the key properties of 5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one?
5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 314.41 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-ethylsulfonylpiperazin-1-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135515954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).