sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate

C12H8ClN2NaO7 — CID 23664825

IUPACsodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate
SMILESO.O=C([O-])c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(=O)c1C(=O)O.[Na+]
InChIInChI=1S/C12H7ClN2O6.Na.H2O/c13-5-1-3-6(4-2-5)15-9(16)7(10(17)18)8(11(19)20)14-12(15)21;;/h1-4H,(H,14,21)(H,17,18)(H,19,20);;1H2/q;+1;/p-1
InChIKeyIAFSZZMKTWUNBV-UHFFFAOYSA-M
MW350.65 g/mol
LogP-4.58
Rot. Bonds3

About sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate

sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate (PubChem CID 23664825) has the molecular formula C12H8ClN2NaO7 and a molecular weight of 350.65 g/mol. Its IUPAC name is sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate.

Molecular Properties

Compound Namesodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate
PubChem CID23664825
Molecular FormulaC12H8ClN2NaO7
Molecular Weight350.65 g/mol
Exact Mass349.99
IUPAC Namesodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate
SMILESO.O=C([O-])c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(=O)c1C(=O)O.[Na+]
InChIInChI=1S/C12H7ClN2O6.Na.H2O/c13-5-1-3-6(4-2-5)15-9(16)7(10(17)18)8(11(19)20)14-12(15)21;;/h1-4H,(H,14,21)(H,17,18)(H,19,20);;1H2/q;+1;/p-1
InChIKeyIAFSZZMKTWUNBV-UHFFFAOYSA-M
XLogP-4.58
TPSA163.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.65
LogP ≤ 5-4.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23664816
potassium 3-benzyl-5-carboxy-2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 23664804
sodium;5-carboxy-2,4-dioxo-3-propan-2-yl-1H-pyrimidine-6-carboxylate;hydrate
CID 23664810
3-(4-chlorophenyl)-5-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 3283448
sodium 5-carboxy-3-(3,5-dichlorophenyl)-2,6-dioxopyrimidine-4-carboxylate
CID 70541006
4-(4-chlorophenyl)-1,2,4-triazolidine-3,5-dione
CID 5305598
3-(4-chlorophenyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783701
3-(4-chlorophenyl)-5-hydroxy-1H-quinazoline-2,4-dione
CID 117261144
2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
CID 62096016
3-(4-chlorophenyl)-8-fluoro-1H-quinazoline-2,4-dione
CID 117261981
6-amino-5-bromo-1-(4-chlorophenyl)pyrimidine-2,4-dione
CID 17333774
2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazole-4-carboxylic acid
CID 117124267

Frequently Asked Questions

What is the IUPAC name of sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
The IUPAC name of sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate (CID 23664825) is sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate.
What is the SMILES notation for sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
The canonical SMILES for sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate is O.O=C([O-])c1[nH]c(=O)n(-c2ccc(Cl)cc2)c(=O)c1C(=O)O.[Na+].
What is the InChIKey of sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
The InChIKey is IAFSZZMKTWUNBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H7ClN2O6.Na.H2O/c13-5-1-3-6(4-2-5)15-9(16)7(10(17)18)8(11(19)20)14-12(15)21;;/h1-4H,(H,14,21)(H,17,18)(H,19,20);;1H2/q;+1;/p-1.
What are the key properties of sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate?
sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate has a molecular weight of 350.65 g/mol, XLogP of -4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-carboxy-3-(4-chlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylate;hydrate is sourced from PubChem (CID 23664825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).