4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine

C13H11Cl2FN2O2S — CID 116633044

IUPAC4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine
SMILESCC(c1nc(Cl)c(-c2ccccc2F)c(Cl)n1)S(C)(=O)=O
InChIInChI=1S/C13H11Cl2FN2O2S/c1-7(21(2,19)20)13-17-11(14)10(12(15)18-13)8-5-3-4-6-9(8)16/h3-7H,1-2H3
InChIKeyQKNWGOZLLVUOJI-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.70
Rot. Bonds3

About 4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine

4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine (PubChem CID 116633044) has the molecular formula C13H11Cl2FN2O2S and a molecular weight of 349.21 g/mol. Its IUPAC name is 4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine.

Molecular Properties

Compound Name4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine
PubChem CID116633044
Molecular FormulaC13H11Cl2FN2O2S
Molecular Weight349.21 g/mol
Exact Mass347.99
IUPAC Name4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine
SMILESCC(c1nc(Cl)c(-c2ccccc2F)c(Cl)n1)S(C)(=O)=O
InChIInChI=1S/C13H11Cl2FN2O2S/c1-7(21(2,19)20)13-17-11(14)10(12(15)18-13)8-5-3-4-6-9(8)16/h3-7H,1-2H3
InChIKeyQKNWGOZLLVUOJI-UHFFFAOYSA-N
XLogP3.70
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine?
The IUPAC name of 4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine (CID 116633044) is 4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine.
What is the SMILES notation for 4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine?
The canonical SMILES for 4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine is CC(c1nc(Cl)c(-c2ccccc2F)c(Cl)n1)S(C)(=O)=O.
What is the InChIKey of 4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine?
The InChIKey is QKNWGOZLLVUOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN2O2S/c1-7(21(2,19)20)13-17-11(14)10(12(15)18-13)8-5-3-4-6-9(8)16/h3-7H,1-2H3.
What are the key properties of 4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine?
4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine has a molecular weight of 349.21 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-(2-fluorophenyl)-2-(1-methylsulfonylethyl)pyrimidine is sourced from PubChem (CID 116633044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).