potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate

C8H4F7KN2O2 — CID 138756377

IUPACpotassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate
SMILESCn1c([O-])nc(C(F)(F)C(F)(F)C(F)(F)F)cc1=O.[K+]
InChIInChI=1S/C8H5F7N2O2.K/c1-17-4(18)2-3(16-5(17)19)6(9,10)7(11,12)8(13,14)15;/h2H,1H3,(H,16,19);/q;+1/p-1
InChIKeyOBWJRFGNOFEJQK-UHFFFAOYSA-M
MW332.22 g/mol
LogP-1.85
Rot. Bonds2

About potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate

potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate (PubChem CID 138756377) has the molecular formula C8H4F7KN2O2 and a molecular weight of 332.22 g/mol. Its IUPAC name is potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate.

Molecular Properties

Compound Namepotassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate
PubChem CID138756377
Molecular FormulaC8H4F7KN2O2
Molecular Weight332.22 g/mol
Exact Mass331.98
IUPAC Namepotassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate
SMILESCn1c([O-])nc(C(F)(F)C(F)(F)C(F)(F)F)cc1=O.[K+]
InChIInChI=1S/C8H5F7N2O2.K/c1-17-4(18)2-3(16-5(17)19)6(9,10)7(11,12)8(13,14)15;/h2H,1H3,(H,16,19);/q;+1/p-1
InChIKeyOBWJRFGNOFEJQK-UHFFFAOYSA-M
XLogP-1.85
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 5-1.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate?
The IUPAC name of potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate (CID 138756377) is potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate.
What is the SMILES notation for potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate?
The canonical SMILES for potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate is Cn1c([O-])nc(C(F)(F)C(F)(F)C(F)(F)F)cc1=O.[K+].
What is the InChIKey of potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate?
The InChIKey is OBWJRFGNOFEJQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5F7N2O2.K/c1-17-4(18)2-3(16-5(17)19)6(9,10)7(11,12)8(13,14)15;/h2H,1H3,(H,16,19);/q;+1/p-1.
What are the key properties of potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate?
potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate has a molecular weight of 332.22 g/mol, XLogP of -1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methyl-6-oxopyrimidin-2-olate is sourced from PubChem (CID 138756377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).