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

C13H13F6N5O — CID 87547690

IUPAC4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCC(C)c1c(OCC(F)(F)C(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C13H13F6N5O/c1-7(2)8-9(24-6-20-4-23-24)21-5-22-10(8)25-3-12(15,16)11(14)13(17,18)19/h4-7,11H,3H2,1-2H3
InChIKeyUAZGIVBPBLGVHD-UHFFFAOYSA-N
MW369.27 g/mol
LogP3.10
Rot. Bonds6

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

4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 87547690) has the molecular formula C13H13F6N5O and a molecular weight of 369.27 g/mol. Its IUPAC name is 4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID87547690
Molecular FormulaC13H13F6N5O
Molecular Weight369.27 g/mol
Exact Mass369.10
IUPAC Name4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCC(C)c1c(OCC(F)(F)C(F)C(F)(F)F)ncnc1-n1cncn1
InChIInChI=1S/C13H13F6N5O/c1-7(2)8-9(24-6-20-4-23-24)21-5-22-10(8)25-3-12(15,16)11(14)13(17,18)19/h4-7,11H,3H2,1-2H3
InChIKeyUAZGIVBPBLGVHD-UHFFFAOYSA-N
XLogP3.10
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine (CID 87547690) is 4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine is CC(C)c1c(OCC(F)(F)C(F)C(F)(F)F)ncnc1-n1cncn1.
What is the InChIKey of 4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is UAZGIVBPBLGVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6N5O/c1-7(2)8-9(24-6-20-4-23-24)21-5-22-10(8)25-3-12(15,16)11(14)13(17,18)19/h4-7,11H,3H2,1-2H3.
What are the key properties of 4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine?
4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 369.27 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,4,4,4-hexafluorobutoxy)-5-propan-2-yl-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 87547690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).