2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine

C11H15I3N4 — CID 129124874

IUPAC2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine
SMILESC[C@@H]1CN(c2cnc(C(I)(I)I)cn2)C[C@@H](C)N1
InChIInChI=1S/C11H15I3N4/c1-7-5-18(6-8(2)17-7)10-4-15-9(3-16-10)11(12,13)14/h3-4,7-8,17H,5-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyDGFHFUVIUXAASX-HTQZYQBOSA-N
MW583.98 g/mol
LogP3.08
Rot. Bonds2

About 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine

2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine (PubChem CID 129124874) has the molecular formula C11H15I3N4 and a molecular weight of 583.98 g/mol. Its IUPAC name is 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine.

Molecular Properties

Compound Name2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine
PubChem CID129124874
Molecular FormulaC11H15I3N4
Molecular Weight583.98 g/mol
Exact Mass583.84
IUPAC Name2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine
SMILESC[C@@H]1CN(c2cnc(C(I)(I)I)cn2)C[C@@H](C)N1
InChIInChI=1S/C11H15I3N4/c1-7-5-18(6-8(2)17-7)10-4-15-9(3-16-10)11(12,13)14/h3-4,7-8,17H,5-6H2,1-2H3/t7-,8-/m1/s1
InChIKeyDGFHFUVIUXAASX-HTQZYQBOSA-N
XLogP3.08
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.98
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine?
The IUPAC name of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine (CID 129124874) is 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine.
What is the SMILES notation for 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine?
The canonical SMILES for 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine is C[C@@H]1CN(c2cnc(C(I)(I)I)cn2)C[C@@H](C)N1.
What is the InChIKey of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine?
The InChIKey is DGFHFUVIUXAASX-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H15I3N4/c1-7-5-18(6-8(2)17-7)10-4-15-9(3-16-10)11(12,13)14/h3-4,7-8,17H,5-6H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine?
2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine has a molecular weight of 583.98 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-5-(triiodomethyl)pyrazine is sourced from PubChem (CID 129124874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).