3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one

C26H24F2N4O4S — CID 70312797

IUPAC3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2cncnc2)=C3c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C26H24F2N4O4S/c1-37(34,35)32-6-4-31(5-7-32)8-9-36-21-2-3-22-23(13-21)26(33)25(18-14-29-16-30-15-18)24(22)17-10-19(27)12-20(28)11-17/h2-3,10-16H,4-9H2,1H3
InChIKeyJHEPTXXHLMDAKB-UHFFFAOYSA-N
MW526.57 g/mol
LogP2.87
Rot. Bonds7

About 3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one

3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one (PubChem CID 70312797) has the molecular formula C26H24F2N4O4S and a molecular weight of 526.57 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one
PubChem CID70312797
Molecular FormulaC26H24F2N4O4S
Molecular Weight526.57 g/mol
Exact Mass526.15
IUPAC Name3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one
SMILESCS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2cncnc2)=C3c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C26H24F2N4O4S/c1-37(34,35)32-6-4-31(5-7-32)8-9-36-21-2-3-22-23(13-21)26(33)25(18-14-29-16-30-15-18)24(22)17-10-19(27)12-20(28)11-17/h2-3,10-16H,4-9H2,1H3
InChIKeyJHEPTXXHLMDAKB-UHFFFAOYSA-N
XLogP2.87
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one (CID 70312797) is 3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one is CS(=O)(=O)N1CCN(CCOc2ccc3c(c2)C(=O)C(c2cncnc2)=C3c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one?
The InChIKey is JHEPTXXHLMDAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O4S/c1-37(34,35)32-6-4-31(5-7-32)8-9-36-21-2-3-22-23(13-21)26(33)25(18-14-29-16-30-15-18)24(22)17-10-19(27)12-20(28)11-17/h2-3,10-16H,4-9H2,1H3.
What are the key properties of 3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one?
3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one has a molecular weight of 526.57 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]-2-pyrimidin-5-ylinden-1-one is sourced from PubChem (CID 70312797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).