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

C13H8F3N3S — CID 3758464

IUPAC4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine
SMILESC#CCSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIInChI=1S/C13H8F3N3S/c1-2-7-20-11-8-10(13(14,15)16)18-12(19-11)9-5-3-4-6-17-9/h1,3-6,8H,7H2
InChIKeyGNKYIDPPIHIAHS-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.28
Rot. Bonds3

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

4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine (PubChem CID 3758464) has the molecular formula C13H8F3N3S and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine
PubChem CID3758464
Molecular FormulaC13H8F3N3S
Molecular Weight295.29 g/mol
Exact Mass295.04
IUPAC Name4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine
SMILESC#CCSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIInChI=1S/C13H8F3N3S/c1-2-7-20-11-8-10(13(14,15)16)18-12(19-11)9-5-3-4-6-17-9/h1,3-6,8H,7H2
InChIKeyGNKYIDPPIHIAHS-UHFFFAOYSA-N
XLogP3.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine (CID 3758464) is 4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine is C#CCSc1cc(C(F)(F)F)nc(-c2ccccn2)n1.
What is the InChIKey of 4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine?
The InChIKey is GNKYIDPPIHIAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3S/c1-2-7-20-11-8-10(13(14,15)16)18-12(19-11)9-5-3-4-6-17-9/h1,3-6,8H,7H2.
What are the key properties of 4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine?
4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine has a molecular weight of 295.29 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 3758464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).