4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine

C19H15F3N2O5S — CID 139633124

IUPAC4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine
SMILESCOc1cc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C19H15F3N2O5S/c1-27-16-11-17(24-18(23-16)30(2,25)26)29-14-8-6-13(7-9-14)28-15-5-3-4-12(10-15)19(20,21)22/h3-11H,1-2H3
InChIKeyTXEYDAHXHGNUNM-UHFFFAOYSA-N
MW440.40 g/mol
LogP4.49
Rot. Bonds6

About 4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine

4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine (PubChem CID 139633124) has the molecular formula C19H15F3N2O5S and a molecular weight of 440.40 g/mol. Its IUPAC name is 4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine.

Molecular Properties

Compound Name4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine
PubChem CID139633124
Molecular FormulaC19H15F3N2O5S
Molecular Weight440.40 g/mol
Exact Mass440.07
IUPAC Name4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine
SMILESCOc1cc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)nc(S(C)(=O)=O)n1
InChIInChI=1S/C19H15F3N2O5S/c1-27-16-11-17(24-18(23-16)30(2,25)26)29-14-8-6-13(7-9-14)28-15-5-3-4-12(10-15)19(20,21)22/h3-11H,1-2H3
InChIKeyTXEYDAHXHGNUNM-UHFFFAOYSA-N
XLogP4.49
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine?
The IUPAC name of 4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine (CID 139633124) is 4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine.
What is the SMILES notation for 4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine?
The canonical SMILES for 4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine is COc1cc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)nc(S(C)(=O)=O)n1.
What is the InChIKey of 4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine?
The InChIKey is TXEYDAHXHGNUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O5S/c1-27-16-11-17(24-18(23-16)30(2,25)26)29-14-8-6-13(7-9-14)28-15-5-3-4-12(10-15)19(20,21)22/h3-11H,1-2H3.
What are the key properties of 4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine?
4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine has a molecular weight of 440.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methylsulfonyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine is sourced from PubChem (CID 139633124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).