1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid

C7H9N2O4+ — CID 73165154

IUPAC1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid
SMILESCN1C(=O)C(C(=O)O)C=[N+](C)C1=O
InChIInChI=1S/C7H8N2O4/c1-8-3-4(6(11)12)5(10)9(2)7(8)13/h3-4H,1-2H3/p+1
InChIKeyWCCBUKRESOWSLK-UHFFFAOYSA-O
MW185.16 g/mol
LogP-1.01
Rot. Bonds1

About 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid

1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid (PubChem CID 73165154) has the molecular formula C7H9N2O4+ and a molecular weight of 185.16 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid
PubChem CID73165154
Molecular FormulaC7H9N2O4+
Molecular Weight185.16 g/mol
Exact Mass185.06
IUPAC Name1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid
SMILESCN1C(=O)C(C(=O)O)C=[N+](C)C1=O
InChIInChI=1S/C7H8N2O4/c1-8-3-4(6(11)12)5(10)9(2)7(8)13/h3-4H,1-2H3/p+1
InChIKeyWCCBUKRESOWSLK-UHFFFAOYSA-O
XLogP-1.01
TPSA77.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.16
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 123557230
3-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
CID 42427714
methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
CID 73183797
ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate
CID 78174623
1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid
CID 78174624

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid (CID 73165154) is 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid is CN1C(=O)C(C(=O)O)C=[N+](C)C1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid?
The InChIKey is WCCBUKRESOWSLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N2O4/c1-8-3-4(6(11)12)5(10)9(2)7(8)13/h3-4H,1-2H3/p+1.
What are the key properties of 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid?
1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid has a molecular weight of 185.16 g/mol, XLogP of -1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid is sourced from PubChem (CID 73165154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).