5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol

C25H21FN2O4S — CID 45271157

IUPAC5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc(Cc2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)n2)cc1O
InChIInChI=1S/C25H21FN2O4S/c1-32-23-12-3-16(13-22(23)29)14-24-27-15-21(17-6-10-20(11-7-17)33(2,30)31)25(28-24)18-4-8-19(26)9-5-18/h3-13,15,29H,14H2,1-2H3
InChIKeyMGCVFWMWEDVCBC-UHFFFAOYSA-N
MW464.52 g/mol
LogP4.66
Rot. Bonds6

About 5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol

5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol (PubChem CID 45271157) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is 5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol
PubChem CID45271157
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc(Cc2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)n2)cc1O
InChIInChI=1S/C25H21FN2O4S/c1-32-23-12-3-16(13-22(23)29)14-24-27-15-21(17-6-10-20(11-7-17)33(2,30)31)25(28-24)18-4-8-19(26)9-5-18/h3-13,15,29H,14H2,1-2H3
InChIKeyMGCVFWMWEDVCBC-UHFFFAOYSA-N
XLogP4.66
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol (CID 45271157) is 5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol is COc1ccc(Cc2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)n2)cc1O.
What is the InChIKey of 5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol?
The InChIKey is MGCVFWMWEDVCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-32-23-12-3-16(13-22(23)29)14-24-27-15-21(17-6-10-20(11-7-17)33(2,30)31)25(28-24)18-4-8-19(26)9-5-18/h3-13,15,29H,14H2,1-2H3.
What are the key properties of 5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol?
5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol has a molecular weight of 464.52 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidin-2-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 45271157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).