4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine

C23H17FN2O3S — CID 45273799

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnc(Oc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H17FN2O3S/c1-30(27,28)20-13-9-16(10-14-20)21-15-25-23(29-19-5-3-2-4-6-19)26-22(21)17-7-11-18(24)12-8-17/h2-15H,1H3
InChIKeyHCRPRSDKVMDMBK-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.15
Rot. Bonds5

About 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine (PubChem CID 45273799) has the molecular formula C23H17FN2O3S and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine
PubChem CID45273799
Molecular FormulaC23H17FN2O3S
Molecular Weight420.47 g/mol
Exact Mass420.09
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine
SMILESCS(=O)(=O)c1ccc(-c2cnc(Oc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H17FN2O3S/c1-30(27,28)20-13-9-16(10-14-20)21-15-25-23(29-19-5-3-2-4-6-19)26-22(21)17-7-11-18(24)12-8-17/h2-15H,1H3
InChIKeyHCRPRSDKVMDMBK-UHFFFAOYSA-N
XLogP5.15
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.15
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-phenoxypyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine (CID 45273799) is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine is CS(=O)(=O)c1ccc(-c2cnc(Oc3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine?
The InChIKey is HCRPRSDKVMDMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O3S/c1-30(27,28)20-13-9-16(10-14-20)21-15-25-23(29-19-5-3-2-4-6-19)26-22(21)17-7-11-18(24)12-8-17/h2-15H,1H3.
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine?
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-2-phenoxypyrimidine has a molecular weight of 420.47 g/mol, XLogP of 5.15, 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-phenoxypyrimidine is sourced from PubChem (CID 45273799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).