5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one

C14H13F2N3O2 — CID 114420658

IUPAC5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1ccccc1OC(F)F
InChIInChI=1S/C14H13F2N3O2/c1-3-8(2)19-11(12(17)18-14(19)20)9-6-4-5-7-10(9)21-13(15)16/h1,4-8,11,13H,2H3,(H2,17,18,20)
InChIKeyMIZPVMSJLLHKIX-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.14
Rot. Bonds4

About 5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one

5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one (PubChem CID 114420658) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one
PubChem CID114420658
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Name5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1ccccc1OC(F)F
InChIInChI=1S/C14H13F2N3O2/c1-3-8(2)19-11(12(17)18-14(19)20)9-6-4-5-7-10(9)21-13(15)16/h1,4-8,11,13H,2H3,(H2,17,18,20)
InChIKeyMIZPVMSJLLHKIX-UHFFFAOYSA-N
XLogP2.14
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one
CID 114420923
5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
CID 79968099
5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one
CID 114420980
5-[2-(difluoromethoxy)phenyl]-4-imino-1-(2-methylpropyl)imidazolidin-2-one
CID 138389017
5-amino-4-(4-fluorophenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967494
2-amino-4-[2-(difluoromethoxy)phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150804652
5-amino-4-(2,3-dimethoxyphenyl)-3-methyl-4H-imidazol-2-one
CID 79959271
1-[2-[2-(difluoromethoxy)phenyl]cyclopropyl]ethanamine
CID 43150374
2-[2-(difluoromethoxy)phenyl]-3-ethylimidazolidin-4-one
CID 115282046
2-[2-(difluoromethoxy)phenyl]-5-methyl-3-(2-methylcyclopropyl)imidazolidin-4-one
CID 83248755
2-(5-amino-2-oxo-3-prop-2-ynyl-4H-imidazol-4-yl)benzonitrile
CID 114018084
(4S)-4-[2-(difluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136732436

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one (CID 114420658) is 5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1ccccc1OC(F)F.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one?
The InChIKey is MIZPVMSJLLHKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-3-8(2)19-11(12(17)18-14(19)20)9-6-4-5-7-10(9)21-13(15)16/h1,4-8,11,13H,2H3,(H2,17,18,20).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one has a molecular weight of 293.27 g/mol, XLogP of 2.14, 4 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-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one is sourced from PubChem (CID 114420658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).