4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine

C10H8F6N6O — CID 87547698

IUPAC4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine
SMILESNc1nc(OCC(F)(F)C(F)C(F)(F)F)cc(-n2cncn2)n1
InChIInChI=1S/C10H8F6N6O/c11-7(10(14,15)16)9(12,13)2-23-6-1-5(20-8(17)21-6)22-4-18-3-19-22/h1,3-4,7H,2H2,(H2,17,20,21)
InChIKeySCEIQBHLXFPMKU-UHFFFAOYSA-N
MW342.20 g/mol
LogP1.55
Rot. Bonds5

About 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine

4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine (PubChem CID 87547698) has the molecular formula C10H8F6N6O and a molecular weight of 342.20 g/mol. Its IUPAC name is 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine
PubChem CID87547698
Molecular FormulaC10H8F6N6O
Molecular Weight342.20 g/mol
Exact Mass342.07
IUPAC Name4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine
SMILESNc1nc(OCC(F)(F)C(F)C(F)(F)F)cc(-n2cncn2)n1
InChIInChI=1S/C10H8F6N6O/c11-7(10(14,15)16)9(12,13)2-23-6-1-5(20-8(17)21-6)22-4-18-3-19-22/h1,3-4,7H,2H2,(H2,17,20,21)
InChIKeySCEIQBHLXFPMKU-UHFFFAOYSA-N
XLogP1.55
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine (CID 87547698) is 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine is Nc1nc(OCC(F)(F)C(F)C(F)(F)F)cc(-n2cncn2)n1.
What is the InChIKey of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine?
The InChIKey is SCEIQBHLXFPMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6N6O/c11-7(10(14,15)16)9(12,13)2-23-6-1-5(20-8(17)21-6)22-4-18-3-19-22/h1,3-4,7H,2H2,(H2,17,20,21).
What are the key properties of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine?
4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine has a molecular weight of 342.20 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 87547698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).