5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine

C7H4IN5O2 — CID 66321153

IUPAC5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine
SMILESO=[N+]([O-])c1cn(-c2ncncc2I)cn1
InChIInChI=1S/C7H4IN5O2/c8-5-1-9-3-10-7(5)12-2-6(11-4-12)13(14)15/h1-4H
InChIKeyLZOBZMJPXWJOBV-UHFFFAOYSA-N
MW317.05 g/mol
LogP1.18
Rot. Bonds2

About 5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine

5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine (PubChem CID 66321153) has the molecular formula C7H4IN5O2 and a molecular weight of 317.05 g/mol. Its IUPAC name is 5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine.

Molecular Properties

Compound Name5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine
PubChem CID66321153
Molecular FormulaC7H4IN5O2
Molecular Weight317.05 g/mol
Exact Mass316.94
IUPAC Name5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine
SMILESO=[N+]([O-])c1cn(-c2ncncc2I)cn1
InChIInChI=1S/C7H4IN5O2/c8-5-1-9-3-10-7(5)12-2-6(11-4-12)13(14)15/h1-4H
InChIKeyLZOBZMJPXWJOBV-UHFFFAOYSA-N
XLogP1.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.05
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine?
The IUPAC name of 5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine (CID 66321153) is 5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine.
What is the SMILES notation for 5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine?
The canonical SMILES for 5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine is O=[N+]([O-])c1cn(-c2ncncc2I)cn1.
What is the InChIKey of 5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine?
The InChIKey is LZOBZMJPXWJOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4IN5O2/c8-5-1-9-3-10-7(5)12-2-6(11-4-12)13(14)15/h1-4H.
What are the key properties of 5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine?
5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine has a molecular weight of 317.05 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(4-nitroimidazol-1-yl)pyrimidine is sourced from PubChem (CID 66321153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).