5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one

C14H14BrN3O3 — CID 79972184

IUPAC5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H14BrN3O3/c1-4-5-18-12(13(16)17-14(18)19)8-6-10(20-2)11(21-3)7-9(8)15/h1,6-7,12H,5H2,2-3H3,(H2,16,17,19)
InChIKeyYHLVCQRJADGVST-UHFFFAOYSA-N
MW352.19 g/mol
LogP1.93
Rot. Bonds4

About 5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one

5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one (PubChem CID 79972184) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one
PubChem CID79972184
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one
SMILESC#CCN1C(=O)N=C(N)C1c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C14H14BrN3O3/c1-4-5-18-12(13(16)17-14(18)19)8-6-10(20-2)11(21-3)7-9(8)15/h1,6-7,12H,5H2,2-3H3,(H2,16,17,19)
InChIKeyYHLVCQRJADGVST-UHFFFAOYSA-N
XLogP1.93
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 51.93
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-bromo-4-methoxyphenyl)-3-ethyl-4H-imidazol-2-one
CID 112749216
5-amino-4-[2-(difluoromethoxy)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
CID 79968099
5-amino-4-(4-ethylphenyl)-3-prop-2-ynyl-4H-imidazol-2-one
CID 79967439
5-amino-4-(4-ethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one
CID 79967529
5-amino-3-ethyl-4-(2-methoxyphenyl)-4H-imidazol-2-one
CID 79967269
5-amino-4-(1-propylpyrazol-4-yl)-3-prop-2-ynyl-4H-imidazol-2-one
CID 103573677
5-amino-4-(3,4-dimethoxyphenyl)-3-prop-2-enyl-4H-imidazol-2-one
CID 79967051
5-amino-4-[4-(difluoromethyl)phenyl]-3-prop-2-ynyl-4H-imidazol-2-one
CID 115525853
5-amino-4-(2-bromo-5-fluorophenyl)-3-propyl-4H-imidazol-2-one
CID 114077617
5-amino-4-hexyl-3-prop-2-ynyl-4H-imidazol-2-one
CID 79968090
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126087913
ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(4-prop-2-ynoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126091886

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one?
The IUPAC name of 5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one (CID 79972184) is 5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one?
The canonical SMILES for 5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one is C#CCN1C(=O)N=C(N)C1c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one?
The InChIKey is YHLVCQRJADGVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c1-4-5-18-12(13(16)17-14(18)19)8-6-10(20-2)11(21-3)7-9(8)15/h1,6-7,12H,5H2,2-3H3,(H2,16,17,19).
What are the key properties of 5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one?
5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one has a molecular weight of 352.19 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-bromo-4,5-dimethoxyphenyl)-3-prop-2-ynyl-4H-imidazol-2-one is sourced from PubChem (CID 79972184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).