4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine

C12H10F6N4O — CID 87547915

IUPAC4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine
SMILESCc1c(OCC(F)(F)C(F)C(F)(F)F)ncnc1-n1ccnc1
InChIInChI=1S/C12H10F6N4O/c1-7-8(22-3-2-19-6-22)20-5-21-9(7)23-4-11(14,15)10(13)12(16,17)18/h2-3,5-6,10H,4H2,1H3
InChIKeyOLUIGYBMQBEFGG-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.89
Rot. Bonds5

About 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine

4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine (PubChem CID 87547915) has the molecular formula C12H10F6N4O and a molecular weight of 340.23 g/mol. Its IUPAC name is 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine.

Molecular Properties

Compound Name4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine
PubChem CID87547915
Molecular FormulaC12H10F6N4O
Molecular Weight340.23 g/mol
Exact Mass340.08
IUPAC Name4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine
SMILESCc1c(OCC(F)(F)C(F)C(F)(F)F)ncnc1-n1ccnc1
InChIInChI=1S/C12H10F6N4O/c1-7-8(22-3-2-19-6-22)20-5-21-9(7)23-4-11(14,15)10(13)12(16,17)18/h2-3,5-6,10H,4H2,1H3
InChIKeyOLUIGYBMQBEFGG-UHFFFAOYSA-N
XLogP2.89
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine?
The IUPAC name of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine (CID 87547915) is 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine.
What is the SMILES notation for 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine?
The canonical SMILES for 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine is Cc1c(OCC(F)(F)C(F)C(F)(F)F)ncnc1-n1ccnc1.
What is the InChIKey of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine?
The InChIKey is OLUIGYBMQBEFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N4O/c1-7-8(22-3-2-19-6-22)20-5-21-9(7)23-4-11(14,15)10(13)12(16,17)18/h2-3,5-6,10H,4H2,1H3.
What are the key properties of 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine?
4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine has a molecular weight of 340.23 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,4,4,4-hexafluorobutoxy)-6-imidazol-1-yl-5-methylpyrimidine is sourced from PubChem (CID 87547915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).