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

C14H16N2O4S — CID 103241349

IUPAC4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(Oc2cccc(S(C)(=O)=O)c2)cc(=O)[nH]1
InChIInChI=1S/C14H16N2O4S/c1-9(2)14-15-12(17)8-13(16-14)20-10-5-4-6-11(7-10)21(3,18)19/h4-9H,1-3H3,(H,15,16,17)
InChIKeyAHFWHCTZOFILIU-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.09
Rot. Bonds4

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

4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 103241349) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID103241349
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(Oc2cccc(S(C)(=O)=O)c2)cc(=O)[nH]1
InChIInChI=1S/C14H16N2O4S/c1-9(2)14-15-12(17)8-13(16-14)20-10-5-4-6-11(7-10)21(3,18)19/h4-9H,1-3H3,(H,15,16,17)
InChIKeyAHFWHCTZOFILIU-UHFFFAOYSA-N
XLogP2.09
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one (CID 103241349) is 4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(Oc2cccc(S(C)(=O)=O)c2)cc(=O)[nH]1.
What is the InChIKey of 4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is AHFWHCTZOFILIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-9(2)14-15-12(17)8-13(16-14)20-10-5-4-6-11(7-10)21(3,18)19/h4-9H,1-3H3,(H,15,16,17).
What are the key properties of 4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 308.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenoxy)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 103241349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).