2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one

C13H14N2O4S — CID 103241347

IUPAC2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
SMILESCCc1nc(Oc2cccc(S(C)(=O)=O)c2)cc(=O)[nH]1
InChIInChI=1S/C13H14N2O4S/c1-3-11-14-12(16)8-13(15-11)19-9-5-4-6-10(7-9)20(2,17)18/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyCWMSHTNCQBPDFK-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.53
Rot. Bonds4

About 2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one

2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one (PubChem CID 103241347) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
PubChem CID103241347
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
SMILESCCc1nc(Oc2cccc(S(C)(=O)=O)c2)cc(=O)[nH]1
InChIInChI=1S/C13H14N2O4S/c1-3-11-14-12(16)8-13(15-11)19-9-5-4-6-10(7-9)20(2,17)18/h4-8H,3H2,1-2H3,(H,14,15,16)
InChIKeyCWMSHTNCQBPDFK-UHFFFAOYSA-N
XLogP1.53
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one (CID 103241347) is 2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one is CCc1nc(Oc2cccc(S(C)(=O)=O)c2)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The InChIKey is CWMSHTNCQBPDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-3-11-14-12(16)8-13(15-11)19-9-5-4-6-10(7-9)20(2,17)18/h4-8H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one has a molecular weight of 294.33 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).