[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate

C14H14N4O7 — CID 123190996

IUPAC[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cn(CC(=O)OC(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C14H14N4O7/c1-7-3-17(13(23)15-11(7)21)5-9(19)25-10(20)6-18-4-8(2)12(22)16-14(18)24/h3-4H,5-6H2,1-2H3,(H,15,21,23)(H,16,22,24)
InChIKeyBRHICUQMZDTFLJ-UHFFFAOYSA-N
MW350.29 g/mol
LogP-2.23
Rot. Bonds4

About [2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate

[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 123190996) has the molecular formula C14H14N4O7 and a molecular weight of 350.29 g/mol. Its IUPAC name is [2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
PubChem CID123190996
Molecular FormulaC14H14N4O7
Molecular Weight350.29 g/mol
Exact Mass350.09
IUPAC Name[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
SMILESCc1cn(CC(=O)OC(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C14H14N4O7/c1-7-3-17(13(23)15-11(7)21)5-9(19)25-10(20)6-18-4-8(2)12(22)16-14(18)24/h3-4H,5-6H2,1-2H3,(H,15,21,23)(H,16,22,24)
InChIKeyBRHICUQMZDTFLJ-UHFFFAOYSA-N
XLogP-2.23
TPSA153.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate (CID 123190996) is [2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate is Cc1cn(CC(=O)OC(=O)Cn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O.
What is the InChIKey of [2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is BRHICUQMZDTFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O7/c1-7-3-17(13(23)15-11(7)21)5-9(19)25-10(20)6-18-4-8(2)12(22)16-14(18)24/h3-4H,5-6H2,1-2H3,(H,15,21,23)(H,16,22,24).
What are the key properties of [2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate?
[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 350.29 g/mol, XLogP of -2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl] 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 123190996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).