2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid

C19H18BrF3N4O3 — CID 174572032

IUPAC2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2cccc(Br)c2)(c2cccc(CN)c2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrN4O.C2HF3O2/c1-22-15(23)17(21-16(22)20,13-6-3-7-14(18)9-13)12-5-2-4-11(8-12)10-19;3-2(4,5)1(6)7/h2-9H,10,19H2,1H3,(H2,20,21);(H,6,7)
InChIKeyRNYRQWIKOXDPSJ-UHFFFAOYSA-N
MW487.28 g/mol
LogP2.57
Rot. Bonds3

About 2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid

2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 174572032) has the molecular formula C19H18BrF3N4O3 and a molecular weight of 487.28 g/mol. Its IUPAC name is 2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
PubChem CID174572032
Molecular FormulaC19H18BrF3N4O3
Molecular Weight487.28 g/mol
Exact Mass486.05
IUPAC Name2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)C(c2cccc(Br)c2)(c2cccc(CN)c2)N=C1N.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17BrN4O.C2HF3O2/c1-22-15(23)17(21-16(22)20,13-6-3-7-14(18)9-13)12-5-2-4-11(8-12)10-19;3-2(4,5)1(6)7/h2-9H,10,19H2,1H3,(H2,20,21);(H,6,7)
InChIKeyRNYRQWIKOXDPSJ-UHFFFAOYSA-N
XLogP2.57
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.28
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid (CID 174572032) is 2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid is CN1C(=O)C(c2cccc(Br)c2)(c2cccc(CN)c2)N=C1N.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is RNYRQWIKOXDPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O.C2HF3O2/c1-22-15(23)17(21-16(22)20,13-6-3-7-14(18)9-13)12-5-2-4-11(8-12)10-19;3-2(4,5)1(6)7/h2-9H,10,19H2,1H3,(H2,20,21);(H,6,7).
What are the key properties of 2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid?
2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 487.28 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-(aminomethyl)phenyl]-5-(3-bromophenyl)-3-methylimidazol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174572032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).