5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

C10H6BrF6N5O — CID 87546436

IUPAC5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(C(F)(F)F)C(F)(F)COc1ncnc(-n2cncn2)c1Br
InChIInChI=1S/C10H6BrF6N5O/c11-5-6(22-4-18-2-21-22)19-3-20-7(5)23-1-9(13,14)8(12)10(15,16)17/h2-4,8H,1H2
InChIKeyXPVNEGAQEJQXRI-UHFFFAOYSA-N
MW406.08 g/mol
LogP2.73
Rot. Bonds5

About 5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 87546436) has the molecular formula C10H6BrF6N5O and a molecular weight of 406.08 g/mol. Its IUPAC name is 5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID87546436
Molecular FormulaC10H6BrF6N5O
Molecular Weight406.08 g/mol
Exact Mass404.97
IUPAC Name5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESFC(C(F)(F)F)C(F)(F)COc1ncnc(-n2cncn2)c1Br
InChIInChI=1S/C10H6BrF6N5O/c11-5-6(22-4-18-2-21-22)19-3-20-7(5)23-1-9(13,14)8(12)10(15,16)17/h2-4,8H,1H2
InChIKeyXPVNEGAQEJQXRI-UHFFFAOYSA-N
XLogP2.73
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.08
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 87546436) is 5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is FC(C(F)(F)F)C(F)(F)COc1ncnc(-n2cncn2)c1Br.
What is the InChIKey of 5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is XPVNEGAQEJQXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF6N5O/c11-5-6(22-4-18-2-21-22)19-3-20-7(5)23-1-9(13,14)8(12)10(15,16)17/h2-4,8H,1H2.
What are the key properties of 5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 406.08 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 87546436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).