5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine

C11H7ClF6N4O — CID 87547912

IUPAC5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine
SMILESFC(C(F)(F)F)C(F)(F)COc1ncnc(-n2ccnc2)c1Cl
InChIInChI=1S/C11H7ClF6N4O/c12-6-7(22-2-1-19-5-22)20-4-21-8(6)23-3-10(14,15)9(13)11(16,17)18/h1-2,4-5,9H,3H2
InChIKeyJRLROURRWDLENV-UHFFFAOYSA-N
MW360.65 g/mol
LogP3.23
Rot. Bonds5

About 5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine

5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine (PubChem CID 87547912) has the molecular formula C11H7ClF6N4O and a molecular weight of 360.65 g/mol. Its IUPAC name is 5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine.

Molecular Properties

Compound Name5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine
PubChem CID87547912
Molecular FormulaC11H7ClF6N4O
Molecular Weight360.65 g/mol
Exact Mass360.02
IUPAC Name5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine
SMILESFC(C(F)(F)F)C(F)(F)COc1ncnc(-n2ccnc2)c1Cl
InChIInChI=1S/C11H7ClF6N4O/c12-6-7(22-2-1-19-5-22)20-4-21-8(6)23-3-10(14,15)9(13)11(16,17)18/h1-2,4-5,9H,3H2
InChIKeyJRLROURRWDLENV-UHFFFAOYSA-N
XLogP3.23
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.65
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine?
The IUPAC name of 5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine (CID 87547912) is 5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine.
What is the SMILES notation for 5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine?
The canonical SMILES for 5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine is FC(C(F)(F)F)C(F)(F)COc1ncnc(-n2ccnc2)c1Cl.
What is the InChIKey of 5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine?
The InChIKey is JRLROURRWDLENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF6N4O/c12-6-7(22-2-1-19-5-22)20-4-21-8(6)23-3-10(14,15)9(13)11(16,17)18/h1-2,4-5,9H,3H2.
What are the key properties of 5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine?
5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine has a molecular weight of 360.65 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-ylpyrimidine is sourced from PubChem (CID 87547912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).