5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one

C15H17N3O — CID 114420726

IUPAC5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cc(C)ccc1C
InChIInChI=1S/C15H17N3O/c1-5-11(4)18-13(14(16)17-15(18)19)12-8-9(2)6-7-10(12)3/h1,6-8,11,13H,2-4H3,(H2,16,17,19)
InChIKeyRNKJQNKTDSRRCJ-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.16
Rot. Bonds2

About 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one

5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one (PubChem CID 114420726) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one
PubChem CID114420726
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cc(C)ccc1C
InChIInChI=1S/C15H17N3O/c1-5-11(4)18-13(14(16)17-15(18)19)12-8-9(2)6-7-10(12)3/h1,6-8,11,13H,2-4H3,(H2,16,17,19)
InChIKeyRNKJQNKTDSRRCJ-UHFFFAOYSA-N
XLogP2.16
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-methylthiophen-2-yl)-4H-imidazol-2-one
CID 114420859
5-amino-3-but-3-yn-2-yl-4-(2,3-dichlorophenyl)-4H-imidazol-2-one
CID 114420721
5-amino-3-but-3-yn-2-yl-4-(2-methoxyphenyl)-4H-imidazol-2-one
CID 114420923
5-amino-3-but-3-yn-2-yl-4-[2-(difluoromethoxy)phenyl]-4H-imidazol-2-one
CID 114420658
5-amino-4-(2,5-dimethylphenyl)-3-prop-2-enyl-4H-imidazol-2-one
CID 79967427
5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one
CID 114455194
5-amino-4-(3-methylphenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967121
5-amino-4-butyl-3-but-3-yn-2-yl-4H-imidazol-2-one
CID 114420979
5-amino-4-(4-fluorophenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967494
5-amino-3-(2-methylpropyl)-4-(5-methylthiophen-2-yl)-4H-imidazol-2-one
CID 79960510
5-amino-4-(5-ethylthiophen-2-yl)-3-propan-2-yl-4H-imidazol-2-one
CID 79968353
5-amino-3-cyclopropyl-4-(3-methylphenyl)-4H-imidazol-2-one
CID 79961022

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one (CID 114420726) is 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1cc(C)ccc1C.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one?
The InChIKey is RNKJQNKTDSRRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-5-11(4)18-13(14(16)17-15(18)19)12-8-9(2)6-7-10(12)3/h1,6-8,11,13H,2-4H3,(H2,16,17,19).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one has a molecular weight of 255.32 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethylphenyl)-4H-imidazol-2-one is sourced from PubChem (CID 114420726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).