ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate

C12H16N2O4 — CID 138968655

IUPACethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
SMILESC=CCCc1cc(=O)n(CC(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H16N2O4/c1-3-5-6-9-7-10(15)14(12(17)13-9)8-11(16)18-4-2/h3,7H,1,4-6,8H2,2H3,(H,13,17)
InChIKeySDCRKHSLSPHKPZ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.22
Rot. Bonds6

About ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate

ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate (PubChem CID 138968655) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
PubChem CID138968655
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
SMILESC=CCCc1cc(=O)n(CC(=O)OCC)c(=O)[nH]1
InChIInChI=1S/C12H16N2O4/c1-3-5-6-9-7-10(15)14(12(17)13-9)8-11(16)18-4-2/h3,7H,1,4-6,8H2,2H3,(H,13,17)
InChIKeySDCRKHSLSPHKPZ-UHFFFAOYSA-N
XLogP0.22
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Isopropyl 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-1-yl)acetate
CID 12129795
(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-3-pyrimidinyl)acetic acid methyl ester
CID 15047492
Ethyl (6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-3-pyrimidinyl)-acetate
CID 23244914
methyl 2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1H-pyrimidin-6-yl]acetate
CID 138968519
ethyl 2-(6-cyclopropyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 138968656
ethyl 2-[6-(1,1-difluorobut-3-enyl)-2,4-dioxo-5-prop-2-enyl-1H-pyrimidin-3-yl]acetate
CID 11667035
ethyl 2-(9,9-difluoro-2,4-dioxo-5,8-dihydro-1H-cyclohepta[d]pyrimidin-3-yl)acetate
CID 11716381
methyl 2-(2,4-dioxo-6-propyl-1H-pyrimidin-3-yl)acetate
CID 22075431
6-[3-(2-Methoxyethylamino)propyl]-1,3-dimethylpyrimidine-2,4-dione
CID 67689780
ethyl 2-[2-(4-amino-6-oxo-1H-pyridin-2-yl)ethylcarbamoylamino]acetate
CID 141447217
methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]acetate
CID 43422775
methyl 2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]acetate
CID 43623290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The IUPAC name of ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate (CID 138968655) is ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate.
What is the SMILES notation for ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The canonical SMILES for ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate is C=CCCc1cc(=O)n(CC(=O)OCC)c(=O)[nH]1.
What is the InChIKey of ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
The InChIKey is SDCRKHSLSPHKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-5-6-9-7-10(15)14(12(17)13-9)8-11(16)18-4-2/h3,7H,1,4-6,8H2,2H3,(H,13,17).
What are the key properties of ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate?
ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate has a molecular weight of 252.27 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-but-3-enyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate is sourced from PubChem (CID 138968655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).