2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine

C24H19FN2O2S — CID 45272831

IUPAC2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnc(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN2O2S/c1-30(28,29)21-13-9-18(10-14-21)22-16-26-23(15-17-5-3-2-4-6-17)27-24(22)19-7-11-20(25)12-8-19/h2-14,16H,15H2,1H3
InChIKeyNPFBGJGIMZERER-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.94
Rot. Bonds5

About 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine

2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine (PubChem CID 45272831) has the molecular formula C24H19FN2O2S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine.

Molecular Properties

Compound Name2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine
PubChem CID45272831
Molecular FormulaC24H19FN2O2S
Molecular Weight418.49 g/mol
Exact Mass418.12
IUPAC Name2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnc(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C24H19FN2O2S/c1-30(28,29)21-13-9-18(10-14-21)22-16-26-23(15-17-5-3-2-4-6-17)27-24(22)19-7-11-20(25)12-8-19/h2-14,16H,15H2,1H3
InChIKeyNPFBGJGIMZERER-UHFFFAOYSA-N
XLogP4.94
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine?
The IUPAC name of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine (CID 45272831) is 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine.
What is the SMILES notation for 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine?
The canonical SMILES for 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine is CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine?
The InChIKey is NPFBGJGIMZERER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O2S/c1-30(28,29)21-13-9-18(10-14-21)22-16-26-23(15-17-5-3-2-4-6-17)27-24(22)19-7-11-20(25)12-8-19/h2-14,16H,15H2,1H3.
What are the key properties of 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine?
2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine has a molecular weight of 418.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrimidine is sourced from PubChem (CID 45272831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).