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

C12H12N2O4S — CID 103241346

IUPAC2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
SMILESCc1nc(Oc2cccc(S(C)(=O)=O)c2)cc(=O)[nH]1
InChIInChI=1S/C12H12N2O4S/c1-8-13-11(15)7-12(14-8)18-9-4-3-5-10(6-9)19(2,16)17/h3-7H,1-2H3,(H,13,14,15)
InChIKeyFNLDXWFIFSZUSH-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.27
Rot. Bonds3

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

2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one (PubChem CID 103241346) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
PubChem CID103241346
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
SMILESCc1nc(Oc2cccc(S(C)(=O)=O)c2)cc(=O)[nH]1
InChIInChI=1S/C12H12N2O4S/c1-8-13-11(15)7-12(14-8)18-9-4-3-5-10(6-9)19(2,16)17/h3-7H,1-2H3,(H,13,14,15)
InChIKeyFNLDXWFIFSZUSH-UHFFFAOYSA-N
XLogP1.27
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one (CID 103241346) is 2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one is Cc1nc(Oc2cccc(S(C)(=O)=O)c2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The InChIKey is FNLDXWFIFSZUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-8-13-11(15)7-12(14-8)18-9-4-3-5-10(6-9)19(2,16)17/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of 2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one has a molecular weight of 280.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).