potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate

About potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate

potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate (PubChem CID 118855460) has the molecular formula C20H19FKN6O5+ and a molecular weight of 481.51 g/mol. Its IUPAC name is potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate.

Molecular Properties

Compound Name	potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate
PubChem CID	118855460
Molecular Formula	C20H19FKN6O5+
Molecular Weight	481.51 g/mol
Exact Mass	481.10
IUPAC Name	potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate
SMILES	C=[N+]1C(=O)C([O-])=C(C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)NC(=O)c1nnc(C)o1.[K+]
InChI	InChI=1S/C20H19FN6O5.K/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11;/h5-8H,4,9H2,1-3H3,(H2-,22,24,28,29,30);/q;+1
InChIKey	QFYBGUTVYWXBQJ-UHFFFAOYSA-N
XLogP	-3.43
TPSA	152.62 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.51
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate?

The IUPAC name of potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate (CID 118855460) is potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate.

What is the SMILES notation for potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate?

The canonical SMILES for potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate is C=[N+]1C(=O)C([O-])=C(C(=O)NCc2ccc(F)cc2)N=C1C(C)(C)NC(=O)c1nnc(C)o1.[K+].

What is the InChIKey of potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate?

The InChIKey is QFYBGUTVYWXBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O5.K/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11;/h5-8H,4,9H2,1-3H3,(H2-,22,24,28,29,30);/q;+1.

What are the key properties of potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate?

potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate has a molecular weight of 481.51 g/mol, XLogP of -3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 4-[(4-fluorophenyl)methylcarbamoyl]-1-methylidene-2-[2-[(5-methyl-1,3,4-oxadiazole-2-carbonyl)amino]propan-2-yl]-6-oxopyrimidin-1-ium-5-olate is sourced from PubChem (CID 118855460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).