2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one

C21H22N2O6S — CID 54767447

IUPAC2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(-c3nccc(=O)[nH]3)c2)cc1
InChIInChI=1S/C21H22N2O6S/c1-3-30(26,27)19-6-4-16(5-7-19)29-18-11-15(21-22-9-8-20(25)23-21)10-17(12-18)28-14(2)13-24/h4-12,14,24H,3,13H2,1-2H3,(H,22,23,25)/t14-/m0/s1
InChIKeyMBDMOOWXMYBAHP-AWEZNQCLSA-N
MW430.48 g/mol
LogP2.78
Rot. Bonds8

About 2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one

2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one (PubChem CID 54767447) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one
PubChem CID54767447
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one
SMILESCCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(-c3nccc(=O)[nH]3)c2)cc1
InChIInChI=1S/C21H22N2O6S/c1-3-30(26,27)19-6-4-16(5-7-19)29-18-11-15(21-22-9-8-20(25)23-21)10-17(12-18)28-14(2)13-24/h4-12,14,24H,3,13H2,1-2H3,(H,22,23,25)/t14-/m0/s1
InChIKeyMBDMOOWXMYBAHP-AWEZNQCLSA-N
XLogP2.78
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one (CID 54767447) is 2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one is CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(-c3nccc(=O)[nH]3)c2)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one?
The InChIKey is MBDMOOWXMYBAHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-3-30(26,27)19-6-4-16(5-7-19)29-18-11-15(21-22-9-8-20(25)23-21)10-17(12-18)28-14(2)13-24/h4-12,14,24H,3,13H2,1-2H3,(H,22,23,25)/t14-/m0/s1.
What are the key properties of 2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one?
2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 430.48 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfonylphenoxy)-5-[(2S)-1-hydroxypropan-2-yl]oxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 54767447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).