ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate

C12H18N2O4 — CID 2751137

IUPACethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate
SMILESCCOC(=O)CC(C)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C12H18N2O4/c1-5-18-10(15)6-8(2)9-7-13(3)12(17)14(4)11(9)16/h7-8H,5-6H2,1-4H3
InChIKeyHFWVAJBJUHRHJD-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.14
Rot. Bonds4

About ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate

ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate (PubChem CID 2751137) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate
PubChem CID2751137
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Nameethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate
SMILESCCOC(=O)CC(C)c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C12H18N2O4/c1-5-18-10(15)6-8(2)9-7-13(3)12(17)14(4)11(9)16/h7-8H,5-6H2,1-4H3
InChIKeyHFWVAJBJUHRHJD-UHFFFAOYSA-N
XLogP0.14
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate?
The IUPAC name of ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate (CID 2751137) is ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate.
What is the SMILES notation for ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate?
The canonical SMILES for ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate is CCOC(=O)CC(C)c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate?
The InChIKey is HFWVAJBJUHRHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-5-18-10(15)6-8(2)9-7-13(3)12(17)14(4)11(9)16/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate?
ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate has a molecular weight of 254.29 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)butanoate is sourced from PubChem (CID 2751137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).