4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

C14H13F3N2O4S — CID 3244140

IUPAC4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC
InChIInChI=1S/C14H13F3N2O4S/c1-22-10-5-4-8(6-11(10)23-2)9-7-12(14(15,16)17)19-13(18-9)24(3,20)21/h4-7H,1-3H3
InChIKeyHVRDEPLCFBDXSG-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.58
Rot. Bonds4

About 4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (PubChem CID 3244140) has the molecular formula C14H13F3N2O4S and a molecular weight of 362.33 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
PubChem CID3244140
Molecular FormulaC14H13F3N2O4S
Molecular Weight362.33 g/mol
Exact Mass362.05
IUPAC Name4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC
InChIInChI=1S/C14H13F3N2O4S/c1-22-10-5-4-8(6-11(10)23-2)9-7-12(14(15,16)17)19-13(18-9)24(3,20)21/h4-7H,1-3H3
InChIKeyHVRDEPLCFBDXSG-UHFFFAOYSA-N
XLogP2.58
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (CID 3244140) is 4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is COc1ccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is HVRDEPLCFBDXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O4S/c1-22-10-5-4-8(6-11(10)23-2)9-7-12(14(15,16)17)19-13(18-9)24(3,20)21/h4-7H,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 362.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 3244140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).