2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine

C17H9F6N3S — CID 3740868

IUPAC2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine
SMILESFC(F)(F)c1cccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1
InChIInChI=1S/C17H9F6N3S/c18-16(19,20)10-4-3-5-11(8-10)27-14-9-13(17(21,22)23)25-15(26-14)12-6-1-2-7-24-12/h1-9H
InChIKeyZJQRRSRTCSZKGI-UHFFFAOYSA-N
MW401.34 g/mol
LogP5.73
Rot. Bonds3

About 2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine

2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine (PubChem CID 3740868) has the molecular formula C17H9F6N3S and a molecular weight of 401.34 g/mol. Its IUPAC name is 2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine.

Molecular Properties

Compound Name2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine
PubChem CID3740868
Molecular FormulaC17H9F6N3S
Molecular Weight401.34 g/mol
Exact Mass401.04
IUPAC Name2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine
SMILESFC(F)(F)c1cccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1
InChIInChI=1S/C17H9F6N3S/c18-16(19,20)10-4-3-5-11(8-10)27-14-9-13(17(21,22)23)25-15(26-14)12-6-1-2-7-24-12/h1-9H
InChIKeyZJQRRSRTCSZKGI-UHFFFAOYSA-N
XLogP5.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.34
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The IUPAC name of 2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine (CID 3740868) is 2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine.
What is the SMILES notation for 2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The canonical SMILES for 2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine is FC(F)(F)c1cccc(Sc2cc(C(F)(F)F)nc(-c3ccccn3)n2)c1.
What is the InChIKey of 2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The InChIKey is ZJQRRSRTCSZKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F6N3S/c18-16(19,20)10-4-3-5-11(8-10)27-14-9-13(17(21,22)23)25-15(26-14)12-6-1-2-7-24-12/h1-9H.
What are the key properties of 2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine?
2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine has a molecular weight of 401.34 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine is sourced from PubChem (CID 3740868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).