4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile

C19H12F3N3S2 — CID 2801146

IUPAC4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)nc(Sc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C19H12F3N3S2/c1-26-17-15(11-23)18(25-16(24-17)12-6-3-2-4-7-12)27-14-9-5-8-13(10-14)19(20,21)22/h2-10H,1H3
InChIKeyXLEIGXCTUVKTKR-UHFFFAOYSA-N
MW403.45 g/mol
LogP5.91
Rot. Bonds4

About 4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile

4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile (PubChem CID 2801146) has the molecular formula C19H12F3N3S2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile
PubChem CID2801146
Molecular FormulaC19H12F3N3S2
Molecular Weight403.45 g/mol
Exact Mass403.04
IUPAC Name4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)nc(Sc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C19H12F3N3S2/c1-26-17-15(11-23)18(25-16(24-17)12-6-3-2-4-7-12)27-14-9-5-8-13(10-14)19(20,21)22/h2-10H,1H3
InChIKeyXLEIGXCTUVKTKR-UHFFFAOYSA-N
XLogP5.91
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile (CID 2801146) is 4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)nc(Sc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile?
The InChIKey is XLEIGXCTUVKTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3S2/c1-26-17-15(11-23)18(25-16(24-17)12-6-3-2-4-7-12)27-14-9-5-8-13(10-14)19(20,21)22/h2-10H,1H3.
What are the key properties of 4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile?
4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile has a molecular weight of 403.45 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)phenyl]sulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2801146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).