zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate

C10H10N4O10Zn — CID 46942247

IUPACzinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate
SMILESO.O.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.[Zn+2]
InChIInChI=1S/2C5H4N2O4.2H2O.Zn/c2*8-3-1-2(4(9)10)6-5(11)7-3;;;/h2*1H,(H,9,10)(H2,6,7,8,11);2*1H2;/q;;;;+2/p-2
InChIKeyKAXHRUFHOVCLAS-UHFFFAOYSA-L
MW411.60 g/mol
LogP-6.80
Rot. Bonds2

About zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate

zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate (PubChem CID 46942247) has the molecular formula C10H10N4O10Zn and a molecular weight of 411.60 g/mol. Its IUPAC name is zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate.

Molecular Properties

Compound Namezinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate
PubChem CID46942247
Molecular FormulaC10H10N4O10Zn
Molecular Weight411.60 g/mol
Exact Mass409.97
IUPAC Namezinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate
SMILESO.O.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.[Zn+2]
InChIInChI=1S/2C5H4N2O4.2H2O.Zn/c2*8-3-1-2(4(9)10)6-5(11)7-3;;;/h2*1H,(H,9,10)(H2,6,7,8,11);2*1H2;/q;;;;+2/p-2
InChIKeyKAXHRUFHOVCLAS-UHFFFAOYSA-L
XLogP-6.80
TPSA274.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 5-6.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate?
The IUPAC name of zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate (CID 46942247) is zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate.
What is the SMILES notation for zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate?
The canonical SMILES for zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate is O.O.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.O=C([O-])c1cc(=O)[nH]c(=O)[nH]1.[Zn+2].
What is the InChIKey of zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate?
The InChIKey is KAXHRUFHOVCLAS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H4N2O4.2H2O.Zn/c2*8-3-1-2(4(9)10)6-5(11)7-3;;;/h2*1H,(H,9,10)(H2,6,7,8,11);2*1H2;/q;;;;+2/p-2.
What are the key properties of zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate?
zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate has a molecular weight of 411.60 g/mol, XLogP of -6.80, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(2,4-dioxo-1H-pyrimidine-6-carboxylate);dihydrate is sourced from PubChem (CID 46942247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).