4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

C7H6F3N5S — CID 155935922

IUPAC4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESCSc1nc(CN=[N+]=[N-])cc(C(F)(F)F)n1
InChIInChI=1S/C7H6F3N5S/c1-16-6-13-4(3-12-15-11)2-5(14-6)7(8,9)10/h2H,3H2,1H3
InChIKeyQEJRQUHINWCWBS-UHFFFAOYSA-N
MW249.22 g/mol
LogP3.03
Rot. Bonds3

About 4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine

4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine (PubChem CID 155935922) has the molecular formula C7H6F3N5S and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
PubChem CID155935922
Molecular FormulaC7H6F3N5S
Molecular Weight249.22 g/mol
Exact Mass249.03
IUPAC Name4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine
SMILESCSc1nc(CN=[N+]=[N-])cc(C(F)(F)F)n1
InChIInChI=1S/C7H6F3N5S/c1-16-6-13-4(3-12-15-11)2-5(14-6)7(8,9)10/h2H,3H2,1H3
InChIKeyQEJRQUHINWCWBS-UHFFFAOYSA-N
XLogP3.03
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine (CID 155935922) is 4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine is CSc1nc(CN=[N+]=[N-])cc(C(F)(F)F)n1.
What is the InChIKey of 4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is QEJRQUHINWCWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N5S/c1-16-6-13-4(3-12-15-11)2-5(14-6)7(8,9)10/h2H,3H2,1H3.
What are the key properties of 4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine?
4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 249.22 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azidomethyl)-2-methylsulfanyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 155935922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).