5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one

C14H14FN3O2 — CID 114420959

IUPAC5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1ccc(OC)c(F)c1
InChIInChI=1S/C14H14FN3O2/c1-4-8(2)18-12(13(16)17-14(18)19)9-5-6-11(20-3)10(15)7-9/h1,5-8,12H,2-3H3,(H2,16,17,19)
InChIKeyVUHOESOSGFSFOV-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.69
Rot. Bonds3

About 5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one

5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one (PubChem CID 114420959) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one
PubChem CID114420959
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1ccc(OC)c(F)c1
InChIInChI=1S/C14H14FN3O2/c1-4-8(2)18-12(13(16)17-14(18)19)9-5-6-11(20-3)10(15)7-9/h1,5-8,12H,2-3H3,(H2,16,17,19)
InChIKeyVUHOESOSGFSFOV-UHFFFAOYSA-N
XLogP1.69
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one (CID 114420959) is 5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1ccc(OC)c(F)c1.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one?
The InChIKey is VUHOESOSGFSFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-4-8(2)18-12(13(16)17-14(18)19)9-5-6-11(20-3)10(15)7-9/h1,5-8,12H,2-3H3,(H2,16,17,19).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one has a molecular weight of 275.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(3-fluoro-4-methoxyphenyl)-4H-imidazol-2-one is sourced from PubChem (CID 114420959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).