4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

C13H11F3N2O3S — CID 4655086

IUPAC4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIInChI=1S/C13H11F3N2O3S/c1-21-10-6-4-3-5-8(10)9-7-11(13(14,15)16)18-12(17-9)22(2,19)20/h3-7H,1-2H3
InChIKeyMABPZKJJTICMDB-UHFFFAOYSA-N
MW332.30 g/mol
LogP2.57
Rot. Bonds3

About 4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (PubChem CID 4655086) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
PubChem CID4655086
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1
InChIInChI=1S/C13H11F3N2O3S/c1-21-10-6-4-3-5-8(10)9-7-11(13(14,15)16)18-12(17-9)22(2,19)20/h3-7H,1-2H3
InChIKeyMABPZKJJTICMDB-UHFFFAOYSA-N
XLogP2.57
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (CID 4655086) is 4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is COc1ccccc1-c1cc(C(F)(F)F)nc(S(C)(=O)=O)n1.
What is the InChIKey of 4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is MABPZKJJTICMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c1-21-10-6-4-3-5-8(10)9-7-11(13(14,15)16)18-12(17-9)22(2,19)20/h3-7H,1-2H3.
What are the key properties of 4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 332.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 4655086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).