2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate

C13H12N2O4 — CID 151246005

IUPAC2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
SMILESO=C(OCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C13H12N2O4/c16-11-6-7-15(13(18)14-11)8-9-19-12(17)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16,18)
InChIKeyNRIADHYAGOVPFW-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.39
Rot. Bonds4

About 2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate

2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate (PubChem CID 151246005) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate.

Molecular Properties

Compound Name2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
PubChem CID151246005
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
SMILESO=C(OCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C13H12N2O4/c16-11-6-7-15(13(18)14-11)8-9-19-12(17)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16,18)
InChIKeyNRIADHYAGOVPFW-UHFFFAOYSA-N
XLogP0.39
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dioxopyrimidin-1-yl)ethyl acetate
CID 2058214
N-[2-(2,4-dioxopyrimidin-1-yl)ethyl]benzamide
CID 130431983
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dione
CID 170124569
1-(2-aminoethyl)pyrimidine-2,4-dione
CID 10964739
1-[2-(2-acetylphenoxy)ethyl]pyrimidine-2,4-dione
CID 62023562
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632681
1-(6-triphenylsilyloxyhexyl)pyrimidine-2,4-dione
CID 11655779
propyl 4-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]benzoate
CID 24514614
[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate
CID 166684380
2-(diethylamino)ethyl 4-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
CID 108788712
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate?
The IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate (CID 151246005) is 2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate.
What is the SMILES notation for 2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate?
The canonical SMILES for 2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate is O=C(OCCn1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of 2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate?
The InChIKey is NRIADHYAGOVPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c16-11-6-7-15(13(18)14-11)8-9-19-12(17)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,14,16,18).
What are the key properties of 2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate?
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate has a molecular weight of 260.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate is sourced from PubChem (CID 151246005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).