2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one

C20H20N2O5S — CID 54767117

IUPAC2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2nccc(=O)[nH]2)c1
InChIInChI=1S/C20H20N2O5S/c1-13(2)26-16-10-14(20-21-9-8-19(23)22-20)11-17(12-16)27-15-4-6-18(7-5-15)28(3,24)25/h4-13H,1-3H3,(H,21,22,23)
InChIKeyLEIBEWCOPLRTJN-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.42
Rot. Bonds6

About 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one

2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (PubChem CID 54767117) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
PubChem CID54767117
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one
SMILESCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2nccc(=O)[nH]2)c1
InChIInChI=1S/C20H20N2O5S/c1-13(2)26-16-10-14(20-21-9-8-19(23)22-20)11-17(12-16)27-15-4-6-18(7-5-15)28(3,24)25/h4-13H,1-3H3,(H,21,22,23)
InChIKeyLEIBEWCOPLRTJN-UHFFFAOYSA-N
XLogP3.42
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one (CID 54767117) is 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is CC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(-c2nccc(=O)[nH]2)c1.
What is the InChIKey of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
The InChIKey is LEIBEWCOPLRTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-13(2)26-16-10-14(20-21-9-8-19(23)22-20)11-17(12-16)27-15-4-6-18(7-5-15)28(3,24)25/h4-13H,1-3H3,(H,21,22,23).
What are the key properties of 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one?
2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 400.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfonylphenoxy)-5-propan-2-yloxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 54767117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).