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

C11H19N3O3S — CID 136750484

IUPAC4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)CCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H19N3O3S/c1-4-18(16,17)6-5-12-9-7-10(15)14-11(13-9)8(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyMKCCNXCOCQBFOL-UHFFFAOYSA-N
MW273.36 g/mol
LogP0.74
Rot. Bonds6

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

4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136750484) has the molecular formula C11H19N3O3S and a molecular weight of 273.36 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136750484
Molecular FormulaC11H19N3O3S
Molecular Weight273.36 g/mol
Exact Mass273.11
IUPAC Name4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)CCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C11H19N3O3S/c1-4-18(16,17)6-5-12-9-7-10(15)14-11(13-9)8(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyMKCCNXCOCQBFOL-UHFFFAOYSA-N
XLogP0.74
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136750484) is 4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one is CCS(=O)(=O)CCNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is MKCCNXCOCQBFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S/c1-4-18(16,17)6-5-12-9-7-10(15)14-11(13-9)8(2)3/h7-8H,4-6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 273.36 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136750484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).