4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine

C13H12F2N2O2S — CID 4247905

IUPAC4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine
SMILESCc1ccc(-c2cc(C(F)F)nc(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C13H12F2N2O2S/c1-8-3-5-9(6-4-8)10-7-11(12(14)15)17-13(16-10)20(2,18)19/h3-7,12H,1-2H3
InChIKeyJLSPJPKCCSNAIO-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.79
Rot. Bonds3

About 4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine

4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine (PubChem CID 4247905) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine
PubChem CID4247905
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC Name4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine
SMILESCc1ccc(-c2cc(C(F)F)nc(S(C)(=O)=O)n2)cc1
InChIInChI=1S/C13H12F2N2O2S/c1-8-3-5-9(6-4-8)10-7-11(12(14)15)17-13(16-10)20(2,18)19/h3-7,12H,1-2H3
InChIKeyJLSPJPKCCSNAIO-UHFFFAOYSA-N
XLogP2.79
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine?
The IUPAC name of 4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine (CID 4247905) is 4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine.
What is the SMILES notation for 4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine?
The canonical SMILES for 4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine is Cc1ccc(-c2cc(C(F)F)nc(S(C)(=O)=O)n2)cc1.
What is the InChIKey of 4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine?
The InChIKey is JLSPJPKCCSNAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c1-8-3-5-9(6-4-8)10-7-11(12(14)15)17-13(16-10)20(2,18)19/h3-7,12H,1-2H3.
What are the key properties of 4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine?
4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine has a molecular weight of 298.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(4-methylphenyl)-2-methylsulfonylpyrimidine is sourced from PubChem (CID 4247905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).