4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one

C8H13N3O3S — CID 136750488

IUPAC4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)CCNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H13N3O3S/c1-2-15(13,14)4-3-9-7-5-8(12)11-6-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyQLHCIEQOFACPIE-UHFFFAOYSA-N
MW231.28 g/mol
LogP-0.38
Rot. Bonds5

About 4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one

4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one (PubChem CID 136750488) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
PubChem CID136750488
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)CCNc1cc(=O)[nH]cn1
InChIInChI=1S/C8H13N3O3S/c1-2-15(13,14)4-3-9-7-5-8(12)11-6-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12)
InChIKeyQLHCIEQOFACPIE-UHFFFAOYSA-N
XLogP-0.38
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one (CID 136750488) is 4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one is CCS(=O)(=O)CCNc1cc(=O)[nH]cn1.
What is the InChIKey of 4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one?
The InChIKey is QLHCIEQOFACPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-2-15(13,14)4-3-9-7-5-8(12)11-6-10-7/h5-6H,2-4H2,1H3,(H2,9,10,11,12).
What are the key properties of 4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one?
4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one has a molecular weight of 231.28 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136750488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).