1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid

C13H13BrF3N5O3 — CID 71748903

IUPAC1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid
SMILESNCCNC(=O)Nc1ccc2nccnc2c1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12BrN5O.C2HF3O2/c12-9-7(17-11(18)16-4-3-13)1-2-8-10(9)15-6-5-14-8;3-2(4,5)1(6)7/h1-2,5-6H,3-4,13H2,(H2,16,17,18);(H,6,7)
InChIKeyMYZZNFBRSKHUIR-UHFFFAOYSA-N
MW424.18 g/mol
LogP2.11
Rot. Bonds3

About 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid

1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 71748903) has the molecular formula C13H13BrF3N5O3 and a molecular weight of 424.18 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID71748903
Molecular FormulaC13H13BrF3N5O3
Molecular Weight424.18 g/mol
Exact Mass423.02
IUPAC Name1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid
SMILESNCCNC(=O)Nc1ccc2nccnc2c1Br.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12BrN5O.C2HF3O2/c12-9-7(17-11(18)16-4-3-13)1-2-8-10(9)15-6-5-14-8;3-2(4,5)1(6)7/h1-2,5-6H,3-4,13H2,(H2,16,17,18);(H,6,7)
InChIKeyMYZZNFBRSKHUIR-UHFFFAOYSA-N
XLogP2.11
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid (CID 71748903) is 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid is NCCNC(=O)Nc1ccc2nccnc2c1Br.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is MYZZNFBRSKHUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O.C2HF3O2/c12-9-7(17-11(18)16-4-3-13)1-2-8-10(9)15-6-5-14-8;3-2(4,5)1(6)7/h1-2,5-6H,3-4,13H2,(H2,16,17,18);(H,6,7).
What are the key properties of 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid?
1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 424.18 g/mol, XLogP of 2.11, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(5-bromoquinoxalin-6-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71748903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).