methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate

C9H12N2O4 — CID 22368992

IUPACmethyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate
SMILESCOC(=O)Cc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C9H12N2O4/c1-10-6(5-8(13)15-3)4-7(12)11(2)9(10)14/h4H,5H2,1-3H3
InChIKeyTZBRYTKSXCZULL-UHFFFAOYSA-N
MW212.20 g/mol
LogP-1.20
Rot. Bonds2

About methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate

methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate (PubChem CID 22368992) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate
PubChem CID22368992
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate
SMILESCOC(=O)Cc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C9H12N2O4/c1-10-6(5-8(13)15-3)4-7(12)11(2)9(10)14/h4H,5H2,1-3H3
InChIKeyTZBRYTKSXCZULL-UHFFFAOYSA-N
XLogP-1.20
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate?
The IUPAC name of methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate (CID 22368992) is methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate.
What is the SMILES notation for methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate?
The canonical SMILES for methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate is COC(=O)Cc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate?
The InChIKey is TZBRYTKSXCZULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-10-6(5-8(13)15-3)4-7(12)11(2)9(10)14/h4H,5H2,1-3H3.
What are the key properties of methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate?
methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate has a molecular weight of 212.20 g/mol, XLogP of -1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetate is sourced from PubChem (CID 22368992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).