ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate

C13H20N2O4 — CID 138969084

IUPACethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
SMILESCCCCc1c(C)[nH]c(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C13H20N2O4/c1-4-6-7-10-9(3)14-13(18)15(12(10)17)8-11(16)19-5-2/h4-8H2,1-3H3,(H,14,18)
InChIKeyIGKRTYZHEOUZSN-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.75
Rot. Bonds6

About ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate

ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate (PubChem CID 138969084) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
PubChem CID138969084
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
SMILESCCCCc1c(C)[nH]c(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C13H20N2O4/c1-4-6-7-10-9(3)14-13(18)15(12(10)17)8-11(16)19-5-2/h4-8H2,1-3H3,(H,14,18)
InChIKeyIGKRTYZHEOUZSN-UHFFFAOYSA-N
XLogP0.75
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The IUPAC name of ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate (CID 138969084) is ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate is CCCCc1c(C)[nH]c(=O)n(CC(=O)OCC)c1=O.
What is the InChIKey of ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The InChIKey is IGKRTYZHEOUZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-6-7-10-9(3)14-13(18)15(12(10)17)8-11(16)19-5-2/h4-8H2,1-3H3,(H,14,18).
What are the key properties of ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate has a molecular weight of 268.31 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-butyl-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate is sourced from PubChem (CID 138969084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).