ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate

C16H17N3O5 — CID 108788630

IUPACethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H17N3O5/c1-2-24-15(22)11-5-3-4-6-12(11)17-13(20)7-9-19-10-8-14(21)18-16(19)23/h3-6,8,10H,2,7,9H2,1H3,(H,17,20)(H,18,21,23)
InChIKeyFPGOZQMECDSOFA-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.74
Rot. Bonds6

About ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate

ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate (PubChem CID 108788630) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
PubChem CID108788630
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Nameethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C16H17N3O5/c1-2-24-15(22)11-5-3-4-6-12(11)17-13(20)7-9-19-10-8-14(21)18-16(19)23/h3-6,8,10H,2,7,9H2,1H3,(H,17,20)(H,18,21,23)
InChIKeyFPGOZQMECDSOFA-UHFFFAOYSA-N
XLogP0.74
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-2-methylbenzamide
CID 50963284
3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxy-2-methylphenyl)propanamide
CID 108788652
ethyl 2-[[2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]benzoate
CID 135731968
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
ethyl 2-(propanoylamino)benzoate
CID 4190428
N-(4-chloro-2-methylphenyl)-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 108801689
ethyl 5-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-1-(4-methylquinolin-2-yl)pyrazole-4-carboxylate
CID 108801722
3-(2,4-dioxopyrimidin-1-yl)-N-(4-hydroxyphenyl)propanamide
CID 108788631
ethyl 2-[3-(4-methylpiperidin-1-yl)propanoylamino]benzoate
CID 109014620
3-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]-4-methylbenzoic acid
CID 108801568
[2-(2-methoxyanilino)-2-oxoethyl] 3-(2,4-dioxopyrimidin-1-yl)propanoate
CID 90480546
ethyl 2-(5-bromopentanoylamino)benzoate
CID 103601672

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate (CID 108788630) is ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate?
The InChIKey is FPGOZQMECDSOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-2-24-15(22)11-5-3-4-6-12(11)17-13(20)7-9-19-10-8-14(21)18-16(19)23/h3-6,8,10H,2,7,9H2,1H3,(H,17,20)(H,18,21,23).
What are the key properties of ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate?
ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate has a molecular weight of 331.33 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,4-dioxopyrimidin-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 108788630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).