5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one

C12H12N2O5S — CID 103241345

IUPAC5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
SMILESCOc1c(Oc2cccc(S(C)(=O)=O)c2)nc[nH]c1=O
InChIInChI=1S/C12H12N2O5S/c1-18-10-11(15)13-7-14-12(10)19-8-4-3-5-9(6-8)20(2,16)17/h3-7H,1-2H3,(H,13,14,15)
InChIKeyORZFFZOCPIRRPA-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.97
Rot. Bonds4

About 5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one

5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one (PubChem CID 103241345) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
PubChem CID103241345
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one
SMILESCOc1c(Oc2cccc(S(C)(=O)=O)c2)nc[nH]c1=O
InChIInChI=1S/C12H12N2O5S/c1-18-10-11(15)13-7-14-12(10)19-8-4-3-5-9(6-8)20(2,16)17/h3-7H,1-2H3,(H,13,14,15)
InChIKeyORZFFZOCPIRRPA-UHFFFAOYSA-N
XLogP0.97
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one (CID 103241345) is 5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one is COc1c(Oc2cccc(S(C)(=O)=O)c2)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
The InChIKey is ORZFFZOCPIRRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-18-10-11(15)13-7-14-12(10)19-8-4-3-5-9(6-8)20(2,16)17/h3-7H,1-2H3,(H,13,14,15).
What are the key properties of 5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one?
5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one has a molecular weight of 296.30 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(3-methylsulfonylphenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).