methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate

C9H10N2O5 — CID 112616422

IUPACmethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C9H10N2O5/c1-10-4-5(6(12)8(14)16-3)7(13)11(2)9(10)15/h4H,1-3H3
InChIKeyWJYJEKQPNCYVAZ-UHFFFAOYSA-N
MW226.19 g/mol
LogP-1.56
Rot. Bonds2

About methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate

methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate (PubChem CID 112616422) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate
PubChem CID112616422
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Namemethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C9H10N2O5/c1-10-4-5(6(12)8(14)16-3)7(13)11(2)9(10)15/h4H,1-3H3
InChIKeyWJYJEKQPNCYVAZ-UHFFFAOYSA-N
XLogP-1.56
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-1.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-1,3,4-tetrahydro-1,3-dimethyl-2,4-dioxo-5-pyrimidineacetic acid, ethyl ester
CID 318059
1,3-Dimethyl-5-[2-(2,2,2-trifluoroethoxy)acetyl]pyrimidine-2,4-dione
CID 103206504
Ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate
CID 320026
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] propanoate
CID 2099366
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] acetate
CID 2100929
Ethyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)acetate
CID 14386106
methyl 2-(2,4-dioxo-1H-pyrimidin-5-yl)-2-oxoacetate
CID 54460567
2-(1-Methyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetic acid
CID 169788993
[2-(4-Amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate
CID 4041678
[2-[4-Amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-5-yl]-2-oxoethyl] butanoate
CID 5139841
[2-(6-Amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] butanoate
CID 7696375
[2-(4-Amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 2-methylpropanoate
CID 7782511

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate (CID 112616422) is methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate is COC(=O)C(=O)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate?
The InChIKey is WJYJEKQPNCYVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-10-4-5(6(12)8(14)16-3)7(13)11(2)9(10)15/h4H,1-3H3.
What are the key properties of methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate?
methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate has a molecular weight of 226.19 g/mol, XLogP of -1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2-oxoacetate is sourced from PubChem (CID 112616422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).