ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate

C13H17N3O6 — CID 4136536

IUPACethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)Nc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N3O6/c1-5-22-12(20)9(7(2)17)10(18)14-8-6-15(3)13(21)16(4)11(8)19/h6,9H,5H2,1-4H3,(H,14,18)
InChIKeyCPPXXSPRTFRLQA-UHFFFAOYSA-N
MW311.29 g/mol
LogP-1.21
Rot. Bonds5

About ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate

ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate (PubChem CID 4136536) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate
PubChem CID4136536
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Nameethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)Nc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H17N3O6/c1-5-22-12(20)9(7(2)17)10(18)14-8-6-15(3)13(21)16(4)11(8)19/h6,9H,5H2,1-4H3,(H,14,18)
InChIKeyCPPXXSPRTFRLQA-UHFFFAOYSA-N
XLogP-1.21
TPSA116.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-1.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate (CID 4136536) is ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(=O)Nc1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate?
The InChIKey is CPPXXSPRTFRLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-5-22-12(20)9(7(2)17)10(18)14-8-6-15(3)13(21)16(4)11(8)19/h6,9H,5H2,1-4H3,(H,14,18).
What are the key properties of ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate?
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate has a molecular weight of 311.29 g/mol, XLogP of -1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)carbamoyl]-3-oxobutanoate is sourced from PubChem (CID 4136536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).