4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine

C17H12F3N3S — CID 70693492

IUPAC4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(SCc2ccccc2)nc(-c2ccccn2)n1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)14-10-15(24-11-12-6-2-1-3-7-12)23-16(22-14)13-8-4-5-9-21-13/h1-10H,11H2
InChIKeyPRZXHZANSQVRDP-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.85
Rot. Bonds4

About 4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine

4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 70693492) has the molecular formula C17H12F3N3S and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID70693492
Molecular FormulaC17H12F3N3S
Molecular Weight347.37 g/mol
Exact Mass347.07
IUPAC Name4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(SCc2ccccc2)nc(-c2ccccn2)n1
InChIInChI=1S/C17H12F3N3S/c18-17(19,20)14-10-15(24-11-12-6-2-1-3-7-12)23-16(22-14)13-8-4-5-9-21-13/h1-10H,11H2
InChIKeyPRZXHZANSQVRDP-UHFFFAOYSA-N
XLogP4.85
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine (CID 70693492) is 4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine is FC(F)(F)c1cc(SCc2ccccc2)nc(-c2ccccn2)n1.
What is the InChIKey of 4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is PRZXHZANSQVRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3S/c18-17(19,20)14-10-15(24-11-12-6-2-1-3-7-12)23-16(22-14)13-8-4-5-9-21-13/h1-10H,11H2.
What are the key properties of 4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine?
4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 347.37 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 70693492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).