tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate

C10H14N2O4 — CID 2802880

IUPACtert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-10(2,3)16-8(14)6-12-5-4-7(13)11-9(12)15/h4-5H,6H2,1-3H3,(H,11,13,15)
InChIKeyQLKHDTKOLCBXGQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.12
Rot. Bonds2

About tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate

tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 2802880) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID2802880
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Nametert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C10H14N2O4/c1-10(2,3)16-8(14)6-12-5-4-7(13)11-9(12)15/h4-5H,6H2,1-3H3,(H,11,13,15)
InChIKeyQLKHDTKOLCBXGQ-UHFFFAOYSA-N
XLogP-0.12
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 2802880) is tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate is CC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is QLKHDTKOLCBXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(2,3)16-8(14)6-12-5-4-7(13)11-9(12)15/h4-5H,6H2,1-3H3,(H,11,13,15).
What are the key properties of tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate?
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 226.23 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 2802880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).