2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid

C19H17BrF3N3O4 — CID 25063365

IUPAC2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16BrN3O2.C2HF3O2/c1-21-15(22)17(20-16(21)19,12-4-3-5-13(18)10-12)11-6-8-14(23-2)9-7-11;3-2(4,5)1(6)7/h3-10H,1-2H3,(H2,19,20);(H,6,7)
InChIKeyXJVNKNISFUBZIX-UHFFFAOYSA-N
MW488.26 g/mol
LogP3.12
Rot. Bonds3

About 2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid

2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 25063365) has the molecular formula C19H17BrF3N3O4 and a molecular weight of 488.26 g/mol. Its IUPAC name is 2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID25063365
Molecular FormulaC19H17BrF3N3O4
Molecular Weight488.26 g/mol
Exact Mass487.04
IUPAC Name2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16BrN3O2.C2HF3O2/c1-21-15(22)17(20-16(21)19,12-4-3-5-13(18)10-12)11-6-8-14(23-2)9-7-11;3-2(4,5)1(6)7/h3-10H,1-2H3,(H2,19,20);(H,6,7)
InChIKeyXJVNKNISFUBZIX-UHFFFAOYSA-N
XLogP3.12
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid (CID 25063365) is 2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid is COc1ccc(C2(c3cccc(Br)c3)N=C(N)N(C)C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is XJVNKNISFUBZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2.C2HF3O2/c1-21-15(22)17(20-16(21)19,12-4-3-5-13(18)10-12)11-6-8-14(23-2)9-7-11;3-2(4,5)1(6)7/h3-10H,1-2H3,(H2,19,20);(H,6,7).
What are the key properties of 2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid?
2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 488.26 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-bromophenyl)-5-(4-methoxyphenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25063365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).