tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+)

C21H30FeN6O6+3 — CID 71468476

IUPACtris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+)
SMILESCc1nc(=O)n(O)c(C)c1C.Cc1nc(=O)n(O)c(C)c1C.Cc1nc(=O)n(O)c(C)c1C.[Fe+3]
InChIInChI=1S/3C7H10N2O2.Fe/c3*1-4-5(2)8-7(10)9(11)6(4)3;/h3*11H,1-3H3;/q;;;+3
InChIKeySSWLYLJTPNJHAX-UHFFFAOYSA-N
MW518.35 g/mol
LogP1.22
Rot. Bonds

About tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+)

tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+) (PubChem CID 71468476) has the molecular formula C21H30FeN6O6+3 and a molecular weight of 518.35 g/mol. Its IUPAC name is tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+).

Molecular Properties

Compound Nametris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+)
PubChem CID71468476
Molecular FormulaC21H30FeN6O6+3
Molecular Weight518.35 g/mol
Exact Mass518.16
IUPAC Nametris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+)
SMILESCc1nc(=O)n(O)c(C)c1C.Cc1nc(=O)n(O)c(C)c1C.Cc1nc(=O)n(O)c(C)c1C.[Fe+3]
InChIInChI=1S/3C7H10N2O2.Fe/c3*1-4-5(2)8-7(10)9(11)6(4)3;/h3*11H,1-3H3;/q;;;+3
InChIKeySSWLYLJTPNJHAX-UHFFFAOYSA-N
XLogP1.22
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.35
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+)?
The IUPAC name of tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+) (CID 71468476) is tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+).
What is the SMILES notation for tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+)?
The canonical SMILES for tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+) is Cc1nc(=O)n(O)c(C)c1C.Cc1nc(=O)n(O)c(C)c1C.Cc1nc(=O)n(O)c(C)c1C.[Fe+3].
What is the InChIKey of tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+)?
The InChIKey is SSWLYLJTPNJHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H10N2O2.Fe/c3*1-4-5(2)8-7(10)9(11)6(4)3;/h3*11H,1-3H3;/q;;;+3.
What are the key properties of tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+)?
tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+) has a molecular weight of 518.35 g/mol, XLogP of 1.22, 0 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hydroxy-4,5,6-trimethylpyrimidin-2-one);iron(3+) is sourced from PubChem (CID 71468476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).