2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine

C9H6F3N3S2 — CID 145445139

IUPAC2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc[nH]2)nc(SS)n1
InChIInChI=1S/C9H6F3N3S2/c10-9(11,12)7-4-6(5-2-1-3-13-5)14-8(15-7)17-16/h1-4,13,16H
InChIKeyOWGLGINUVAPCRV-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.43
Rot. Bonds2

About 2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine

2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 145445139) has the molecular formula C9H6F3N3S2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID145445139
Molecular FormulaC9H6F3N3S2
Molecular Weight277.30 g/mol
Exact Mass277.00
IUPAC Name2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1cc(-c2ccc[nH]2)nc(SS)n1
InChIInChI=1S/C9H6F3N3S2/c10-9(11,12)7-4-6(5-2-1-3-13-5)14-8(15-7)17-16/h1-4,13,16H
InChIKeyOWGLGINUVAPCRV-UHFFFAOYSA-N
XLogP3.43
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine (CID 145445139) is 2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine is FC(F)(F)c1cc(-c2ccc[nH]2)nc(SS)n1.
What is the InChIKey of 2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is OWGLGINUVAPCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3S2/c10-9(11,12)7-4-6(5-2-1-3-13-5)14-8(15-7)17-16/h1-4,13,16H.
What are the key properties of 2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine?
2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 277.30 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 145445139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).