4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine

C23H18FN3O2S — CID 45271129

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnc(Cc3ccccn3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FN3O2S/c1-30(28,29)20-11-7-16(8-12-20)21-15-26-22(14-19-4-2-3-13-25-19)27-23(21)17-5-9-18(24)10-6-17/h2-13,15H,14H2,1H3
InChIKeyBUUDNGAFTAUGOD-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.34
Rot. Bonds5

About 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine (PubChem CID 45271129) has the molecular formula C23H18FN3O2S and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine
PubChem CID45271129
Molecular FormulaC23H18FN3O2S
Molecular Weight419.48 g/mol
Exact Mass419.11
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnc(Cc3ccccn3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FN3O2S/c1-30(28,29)20-11-7-16(8-12-20)21-15-26-22(14-19-4-2-3-13-25-19)27-23(21)17-5-9-18(24)10-6-17/h2-13,15H,14H2,1H3
InChIKeyBUUDNGAFTAUGOD-UHFFFAOYSA-N
XLogP4.34
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine (CID 45271129) is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine is CS(=O)(=O)c1ccc(-c2cnc(Cc3ccccn3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine?
The InChIKey is BUUDNGAFTAUGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O2S/c1-30(28,29)20-11-7-16(8-12-20)21-15-26-22(14-19-4-2-3-13-25-19)27-23(21)17-5-9-18(24)10-6-17/h2-13,15H,14H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine?
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine has a molecular weight of 419.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-(pyridin-2-ylmethyl)pyrimidine is sourced from PubChem (CID 45271129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).