5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine

C17H10F6N2OS — CID 15477074

IUPAC5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1Oc1csc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6N2OS/c1-9-7-24-14(10-2-4-11(5-3-10)16(18,19)20)25-15(9)26-12-6-13(27-8-12)17(21,22)23/h2-8H,1H3
InChIKeyDQBAZTHXUPKAQM-UHFFFAOYSA-N
MW404.34 g/mol
LogP6.34
Rot. Bonds3

About 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine

5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine (PubChem CID 15477074) has the molecular formula C17H10F6N2OS and a molecular weight of 404.34 g/mol. Its IUPAC name is 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine.

Molecular Properties

Compound Name5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine
PubChem CID15477074
Molecular FormulaC17H10F6N2OS
Molecular Weight404.34 g/mol
Exact Mass404.04
IUPAC Name5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)nc1Oc1csc(C(F)(F)F)c1
InChIInChI=1S/C17H10F6N2OS/c1-9-7-24-14(10-2-4-11(5-3-10)16(18,19)20)25-15(9)26-12-6-13(27-8-12)17(21,22)23/h2-8H,1H3
InChIKeyDQBAZTHXUPKAQM-UHFFFAOYSA-N
XLogP6.34
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine?
The IUPAC name of 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine (CID 15477074) is 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine.
What is the SMILES notation for 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine?
The canonical SMILES for 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine is Cc1cnc(-c2ccc(C(F)(F)F)cc2)nc1Oc1csc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine?
The InChIKey is DQBAZTHXUPKAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6N2OS/c1-9-7-24-14(10-2-4-11(5-3-10)16(18,19)20)25-15(9)26-12-6-13(27-8-12)17(21,22)23/h2-8H,1H3.
What are the key properties of 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine?
5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine has a molecular weight of 404.34 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(trifluoromethyl)phenyl]-4-[5-(trifluoromethyl)thiophen-3-yl]oxypyrimidine is sourced from PubChem (CID 15477074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).