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

C15H17N3O3 — CID 114420980

IUPAC5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cc(OC)ccc1OC
InChIInChI=1S/C15H17N3O3/c1-5-9(2)18-13(14(16)17-15(18)19)11-8-10(20-3)6-7-12(11)21-4/h1,6-9,13H,2-4H3,(H2,16,17,19)
InChIKeyBOUZRAKBPHBSQB-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.56
Rot. Bonds4

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

5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one (PubChem CID 114420980) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one
PubChem CID114420980
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cc(OC)ccc1OC
InChIInChI=1S/C15H17N3O3/c1-5-9(2)18-13(14(16)17-15(18)19)11-8-10(20-3)6-7-12(11)21-4/h1,6-9,13H,2-4H3,(H2,16,17,19)
InChIKeyBOUZRAKBPHBSQB-UHFFFAOYSA-N
XLogP1.56
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-(2,5-dimethoxyphenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967027
5-amino-3-but-3-yn-2-yl-4-(2-chloro-6-methoxyphenyl)-4H-imidazol-2-one
CID 114420821
5-amino-4-(3-methoxyphenyl)-3-propan-2-yl-4H-imidazol-2-one
CID 79967392
5-amino-4-(2,4-dimethoxyphenyl)-3-(2-methylpropyl)-4H-imidazol-2-one
CID 79959429
5-amino-3-cyclopropyl-4-(2,4-dimethoxyphenyl)-4H-imidazol-2-one
CID 79961193
2-amino-5-(2,5-dimethoxyphenyl)-1,3-thiazol-4-one
CID 71372820
5-amino-3-(cyclopropylmethyl)-4-(2,4-dimethoxyphenyl)-4H-imidazol-2-one
CID 79971673
5-amino-3-but-3-yn-2-yl-4-(2-phenylpropyl)-4H-imidazol-2-one
CID 114420826
5-amino-3-propan-2-yl-4-(4-propan-2-yloxyphenyl)-4H-imidazol-2-one
CID 79967942
5-amino-3-propan-2-yl-4-(3-propan-2-yloxyphenyl)-4H-imidazol-2-one
CID 79967024
methyl (2R,5R)-5-(2,5-dimethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2143380
(1R)-1-[(1R,2S)-2-(2,5-dimethoxyphenyl)cyclopropyl]ethanamine
CID 29079123

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one (CID 114420980) is 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1cc(OC)ccc1OC.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one?
The InChIKey is BOUZRAKBPHBSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-5-9(2)18-13(14(16)17-15(18)19)11-8-10(20-3)6-7-12(11)21-4/h1,6-9,13H,2-4H3,(H2,16,17,19).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one has a molecular weight of 287.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(2,5-dimethoxyphenyl)-4H-imidazol-2-one is sourced from PubChem (CID 114420980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).