5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one

C22H24N2O6S — CID 123217102

IUPAC5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one
SMILESCCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)CO)c2)[nH]c1=O
InChIInChI=1S/C22H24N2O6S/c1-4-15-12-23-21(24-22(15)26)16-9-18(29-14(2)13-25)11-19(10-16)30-17-5-7-20(8-6-17)31(3,27)28/h5-12,14,25H,4,13H2,1-3H3,(H,23,24,26)
InChIKeySTJKUPSEZIJGCA-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.95
Rot. Bonds8

About 5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one

5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one (PubChem CID 123217102) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one
PubChem CID123217102
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one
SMILESCCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)CO)c2)[nH]c1=O
InChIInChI=1S/C22H24N2O6S/c1-4-15-12-23-21(24-22(15)26)16-9-18(29-14(2)13-25)11-19(10-16)30-17-5-7-20(8-6-17)31(3,27)28/h5-12,14,25H,4,13H2,1-3H3,(H,23,24,26)
InChIKeySTJKUPSEZIJGCA-UHFFFAOYSA-N
XLogP2.95
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one (CID 123217102) is 5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one is CCc1cnc(-c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)CO)c2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one?
The InChIKey is STJKUPSEZIJGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-4-15-12-23-21(24-22(15)26)16-9-18(29-14(2)13-25)11-19(10-16)30-17-5-7-20(8-6-17)31(3,27)28/h5-12,14,25H,4,13H2,1-3H3,(H,23,24,26).
What are the key properties of 5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one?
5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one has a molecular weight of 444.51 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 123217102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).