tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate

C11H16N2O4 — CID 91170452

IUPACtert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
SMILESCc1cc(=O)n(CC(=O)OC(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C11H16N2O4/c1-7-5-8(14)13(10(16)12-7)6-9(15)17-11(2,3)4/h5H,6H2,1-4H3,(H,12,16)
InChIKeyKZLPUNPKNZXKIA-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.19
Rot. Bonds2

About tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate

tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate (PubChem CID 91170452) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
PubChem CID91170452
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nametert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
SMILESCc1cc(=O)n(CC(=O)OC(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C11H16N2O4/c1-7-5-8(14)13(10(16)12-7)6-9(15)17-11(2,3)4/h5H,6H2,1-4H3,(H,12,16)
InChIKeyKZLPUNPKNZXKIA-UHFFFAOYSA-N
XLogP0.19
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate (CID 91170452) is tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate is Cc1cc(=O)n(CC(=O)OC(C)(C)C)c(=O)[nH]1.
What is the InChIKey of tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The InChIKey is KZLPUNPKNZXKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7-5-8(14)13(10(16)12-7)6-9(15)17-11(2,3)4/h5H,6H2,1-4H3,(H,12,16).
What are the key properties of tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate has a molecular weight of 240.26 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate is sourced from PubChem (CID 91170452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).