4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine

C13H10F3N3S — CID 171983602

IUPAC4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
SMILESC=CCSc1cc(C(F)(F)F)nc(-c2ccncc2)n1
InChIInChI=1S/C13H10F3N3S/c1-2-7-20-11-8-10(13(14,15)16)18-12(19-11)9-3-5-17-6-4-9/h2-6,8H,1,7H2
InChIKeyYYTXSOANBKSWPW-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.84
Rot. Bonds4

About 4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine

4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 171983602) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
PubChem CID171983602
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
SMILESC=CCSc1cc(C(F)(F)F)nc(-c2ccncc2)n1
InChIInChI=1S/C13H10F3N3S/c1-2-7-20-11-8-10(13(14,15)16)18-12(19-11)9-3-5-17-6-4-9/h2-6,8H,1,7H2
InChIKeyYYTXSOANBKSWPW-UHFFFAOYSA-N
XLogP3.84
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine (CID 171983602) is 4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine is C=CCSc1cc(C(F)(F)F)nc(-c2ccncc2)n1.
What is the InChIKey of 4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is YYTXSOANBKSWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c1-2-7-20-11-8-10(13(14,15)16)18-12(19-11)9-3-5-17-6-4-9/h2-6,8H,1,7H2.
What are the key properties of 4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine?
4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 297.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enylsulfanyl-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 171983602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).