4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine

C21H14N6O2S — CID 46886312

IUPAC4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1
InChIInChI=1S/C21H14N6O2S/c28-27(29)16-8-4-5-14(13-16)18-19(26-11-12-30-21(26)25-18)17-9-10-22-20(24-17)23-15-6-2-1-3-7-15/h1-13H,(H,22,23,24)
InChIKeyIWHRJPQDFJDKQC-UHFFFAOYSA-N
MW414.45 g/mol
LogP5.17
Rot. Bonds5

About 4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine

4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine (PubChem CID 46886312) has the molecular formula C21H14N6O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine
PubChem CID46886312
Molecular FormulaC21H14N6O2S
Molecular Weight414.45 g/mol
Exact Mass414.09
IUPAC Name4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine
SMILESO=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1
InChIInChI=1S/C21H14N6O2S/c28-27(29)16-8-4-5-14(13-16)18-19(26-11-12-30-21(26)25-18)17-9-10-22-20(24-17)23-15-6-2-1-3-7-15/h1-13H,(H,22,23,24)
InChIKeyIWHRJPQDFJDKQC-UHFFFAOYSA-N
XLogP5.17
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine (CID 46886312) is 4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine is O=[N+]([O-])c1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccccc3)n2)c1.
What is the InChIKey of 4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine?
The InChIKey is IWHRJPQDFJDKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6O2S/c28-27(29)16-8-4-5-14(13-16)18-19(26-11-12-30-21(26)25-18)17-9-10-22-20(24-17)23-15-6-2-1-3-7-15/h1-13H,(H,22,23,24).
What are the key properties of 4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine?
4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine has a molecular weight of 414.45 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 46886312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).