5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

C12H12F5N5O2 — CID 68733783

IUPAC5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCOC(C(F)(F)F)C(F)(F)COc1ncnc(-n2cncn2)c1C
InChIInChI=1S/C12H12F5N5O2/c1-7-8(22-6-18-4-21-22)19-5-20-9(7)24-3-11(13,14)10(23-2)12(15,16)17/h4-6,10H,3H2,1-2H3
InChIKeyJKCIAIRVXZYCGE-UHFFFAOYSA-N
MW353.25 g/mol
LogP1.96
Rot. Bonds6

About 5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine

5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (PubChem CID 68733783) has the molecular formula C12H12F5N5O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
PubChem CID68733783
Molecular FormulaC12H12F5N5O2
Molecular Weight353.25 g/mol
Exact Mass353.09
IUPAC Name5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine
SMILESCOC(C(F)(F)F)C(F)(F)COc1ncnc(-n2cncn2)c1C
InChIInChI=1S/C12H12F5N5O2/c1-7-8(22-6-18-4-21-22)19-5-20-9(7)24-3-11(13,14)10(23-2)12(15,16)17/h4-6,10H,3H2,1-2H3
InChIKeyJKCIAIRVXZYCGE-UHFFFAOYSA-N
XLogP1.96
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The IUPAC name of 5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine (CID 68733783) is 5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine.
What is the SMILES notation for 5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The canonical SMILES for 5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is COC(C(F)(F)F)C(F)(F)COc1ncnc(-n2cncn2)c1C.
What is the InChIKey of 5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
The InChIKey is JKCIAIRVXZYCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5N5O2/c1-7-8(22-6-18-4-21-22)19-5-20-9(7)24-3-11(13,14)10(23-2)12(15,16)17/h4-6,10H,3H2,1-2H3.
What are the key properties of 5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine?
5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine has a molecular weight of 353.25 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2,2,4,4,4-pentafluoro-3-methoxybutoxy)-6-(1,2,4-triazol-1-yl)pyrimidine is sourced from PubChem (CID 68733783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).