2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate

C10H6FeN4O8 — CID 136794845

IUPAC2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
SMILESO=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c([O-])n1.[Fe+2]
InChIInChI=1S/2C5H4N2O4.Fe/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2
InChIKeyQOOMRZNLVISVGR-UHFFFAOYSA-L
MW366.02 g/mol
LogP-4.03
Rot. Bonds2

About 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate

2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 136794845) has the molecular formula C10H6FeN4O8 and a molecular weight of 366.02 g/mol. Its IUPAC name is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID136794845
Molecular FormulaC10H6FeN4O8
Molecular Weight366.02 g/mol
Exact Mass365.95
IUPAC Name2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
SMILESO=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c([O-])n1.[Fe+2]
InChIInChI=1S/2C5H4N2O4.Fe/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2
InChIKeyQOOMRZNLVISVGR-UHFFFAOYSA-L
XLogP-4.03
TPSA211.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.02
LogP ≤ 5-4.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-dioxo-1H-pyrimidine-6-carboxylic acid);zinc
CID 71307492
Ferrous Orotate
CID 55317
2-carbamimidoyl-1,1-dimethylguanidine;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
CID 176534008
C10H6N4O8Zn
CID 136672228
Metformin orotate
CID 124097
bis(2,4-dioxo-1H-pyrimidine-6-carboxylic acid);zinc;dihydrate
CID 71307491
C10H6MgN4O8
CID 136794844
cobalt(2+);2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
CID 136705172
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;manganese(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
CID 136705173
copper;2,4-dioxo-1H-pyrimidine-6-carboxylic acid;2-oxido-6-oxo-1H-pyrimidine-4-carboxylate
CID 170844665
CID 66684517
CID 66684517
copper;bis(2,4-dioxo-1H-pyrimidine-6-carboxylic acid)
CID 129628463

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate (CID 136794845) is 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate is O=C(O)c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c([O-])n1.[Fe+2].
What is the InChIKey of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is QOOMRZNLVISVGR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H4N2O4.Fe/c2*8-3-1-2(4(9)10)6-5(11)7-3;/h2*1H,(H,9,10)(H2,6,7,8,11);/q;;+2/p-2.
What are the key properties of 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate?
2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 366.02 g/mol, XLogP of -4.03, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-1H-pyrimidine-6-carboxylic acid;iron(2+);2-oxido-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136794845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).