1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid

C6H6N2O4 — CID 78174624

IUPAC1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid
SMILESCN1C(=O)N=CC(C(=O)O)C1=O
InChIInChI=1S/C6H6N2O4/c1-8-4(9)3(5(10)11)2-7-6(8)12/h2-3H,1H3,(H,10,11)
InChIKeyJKDGABYWYLYDOD-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.65
Rot. Bonds1

About 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid

1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid (PubChem CID 78174624) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid
PubChem CID78174624
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Name1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid
SMILESCN1C(=O)N=CC(C(=O)O)C1=O
InChIInChI=1S/C6H6N2O4/c1-8-4(9)3(5(10)11)2-7-6(8)12/h2-3H,1H3,(H,10,11)
InChIKeyJKDGABYWYLYDOD-UHFFFAOYSA-N
XLogP-0.65
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-2-oxo-4,5-dihydropyrimidine-5-carboxylic acid
CID 123557230
5-Methyl-2,6-dioxopyrimidine-5-carboxylic acid
CID 150737298
3-[(1,3-Dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)methylideneamino]propanoic acid
CID 42427714
1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid
CID 73165154
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid?
The IUPAC name of 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid (CID 78174624) is 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid is CN1C(=O)N=CC(C(=O)O)C1=O.
What is the InChIKey of 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid?
The InChIKey is JKDGABYWYLYDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-8-4(9)3(5(10)11)2-7-6(8)12/h2-3H,1H3,(H,10,11).
What are the key properties of 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid?
1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of -0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 78174624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).