methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate

C7H6N2O5 — CID 54460567

IUPACmethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H6N2O5/c1-14-6(12)4(10)3-2-8-7(13)9-5(3)11/h2H,1H3,(H2,8,9,11,13)
InChIKeyXBHZYTRAJOAIMT-UHFFFAOYSA-N
MW198.13 g/mol
LogP-1.58
Rot. Bonds2

About methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate

methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate (PubChem CID 54460567) has the molecular formula C7H6N2O5 and a molecular weight of 198.13 g/mol. Its IUPAC name is methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate
PubChem CID54460567
Molecular FormulaC7H6N2O5
Molecular Weight198.13 g/mol
Exact Mass198.03
IUPAC Namemethyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C7H6N2O5/c1-14-6(12)4(10)3-2-8-7(13)9-5(3)11/h2H,1H3,(H2,8,9,11,13)
InChIKeyXBHZYTRAJOAIMT-UHFFFAOYSA-N
XLogP-1.58
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 5-1.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate
CID 299865
6-Amino-1,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidineacetic acid, ethyl ester
CID 318059
methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-fluoroacetate
CID 174382862
Ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate
CID 320026
2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid
CID 66601198
methyl 2-(1-oxido-2,4-dioxo-1H-pyrimidin-1-ium-5-yl)acetate
CID 141161654
2-(1-Methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid
CID 169788993
2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetic acid;2-(1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid
CID 175123816
Methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate
CID 112616422
Methyl 2-(1-oxido-2,4-dioxopyrimidin-5-yl)acetate
CID 141161655

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate (CID 54460567) is methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate is COC(=O)C(=O)c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate?
The InChIKey is XBHZYTRAJOAIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5/c1-14-6(12)4(10)3-2-8-7(13)9-5(3)11/h2H,1H3,(H2,8,9,11,13).
What are the key properties of methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate?
methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate has a molecular weight of 198.13 g/mol, XLogP of -1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate is sourced from PubChem (CID 54460567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).