methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate

C8H11N2O4+ — CID 73183797

IUPACmethyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
SMILESCOC(=O)C1C=[N+](C)C(=O)N(C)C1=O
InChIInChI=1S/C8H11N2O4/c1-9-4-5(7(12)14-3)6(11)10(2)8(9)13/h4-5H,1-3H3/q+1
InChIKeyMQYYKNULLSFVLE-UHFFFAOYSA-N
MW199.19 g/mol
LogP-0.92
Rot. Bonds1

About methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate

methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate (PubChem CID 73183797) has the molecular formula C8H11N2O4+ and a molecular weight of 199.19 g/mol. Its IUPAC name is methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
PubChem CID73183797
Molecular FormulaC8H11N2O4+
Molecular Weight199.19 g/mol
Exact Mass199.07
IUPAC Namemethyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate
SMILESCOC(=O)C1C=[N+](C)C(=O)N(C)C1=O
InChIInChI=1S/C8H11N2O4/c1-9-4-5(7(12)14-3)6(11)10(2)8(9)13/h4-5H,1-3H3/q+1
InChIKeyMQYYKNULLSFVLE-UHFFFAOYSA-N
XLogP-0.92
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylic acid
CID 73165154
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 methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate (CID 73183797) is methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate is COC(=O)C1C=[N+](C)C(=O)N(C)C1=O.
What is the InChIKey of methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
The InChIKey is MQYYKNULLSFVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2O4/c1-9-4-5(7(12)14-3)6(11)10(2)8(9)13/h4-5H,1-3H3/q+1.
What are the key properties of methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate?
methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate has a molecular weight of 199.19 g/mol, XLogP of -0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxylate is sourced from PubChem (CID 73183797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).