2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine

C24H19F3N4OS — CID 118073518

IUPAC2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine
SMILESCSc1ncc(-c2ccccc2Cc2cccc(-c3ccc(OCC(F)(F)F)nc3)n2)cn1
InChIInChI=1S/C24H19F3N4OS/c1-33-23-29-13-18(14-30-23)20-7-3-2-5-16(20)11-19-6-4-8-21(31-19)17-9-10-22(28-12-17)32-15-24(25,26)27/h2-10,12-14H,11,15H2,1H3
InChIKeyMEFDRGFNXSPYMI-UHFFFAOYSA-N
MW468.50 g/mol
LogP5.85
Rot. Bonds7

About 2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine

2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine (PubChem CID 118073518) has the molecular formula C24H19F3N4OS and a molecular weight of 468.50 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine
PubChem CID118073518
Molecular FormulaC24H19F3N4OS
Molecular Weight468.50 g/mol
Exact Mass468.12
IUPAC Name2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine
SMILESCSc1ncc(-c2ccccc2Cc2cccc(-c3ccc(OCC(F)(F)F)nc3)n2)cn1
InChIInChI=1S/C24H19F3N4OS/c1-33-23-29-13-18(14-30-23)20-7-3-2-5-16(20)11-19-6-4-8-21(31-19)17-9-10-22(28-12-17)32-15-24(25,26)27/h2-10,12-14H,11,15H2,1H3
InChIKeyMEFDRGFNXSPYMI-UHFFFAOYSA-N
XLogP5.85
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine?
The IUPAC name of 2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine (CID 118073518) is 2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine is CSc1ncc(-c2ccccc2Cc2cccc(-c3ccc(OCC(F)(F)F)nc3)n2)cn1.
What is the InChIKey of 2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine?
The InChIKey is MEFDRGFNXSPYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4OS/c1-33-23-29-13-18(14-30-23)20-7-3-2-5-16(20)11-19-6-4-8-21(31-19)17-9-10-22(28-12-17)32-15-24(25,26)27/h2-10,12-14H,11,15H2,1H3.
What are the key properties of 2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine?
2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine has a molecular weight of 468.50 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2-pyridinyl]methyl]phenyl]pyrimidine is sourced from PubChem (CID 118073518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).