(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate

C13H11N3O5 — CID 2100676

IUPAC(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1
InChIInChI=1S/C13H11N3O5/c17-10(15-8-4-2-1-3-5-8)7-21-12(19)9-6-14-13(20)16-11(9)18/h1-6H,7H2,(H,15,17)(H2,14,16,18,20)
InChIKeyAHCSOQBGNCWKES-UHFFFAOYSA-N
MW289.25 g/mol
LogP-0.14
Rot. Bonds4

About (2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate

(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate (PubChem CID 2100676) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
PubChem CID2100676
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate
SMILESO=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1
InChIInChI=1S/C13H11N3O5/c17-10(15-8-4-2-1-3-5-8)7-21-12(19)9-6-14-13(20)16-11(9)18/h1-6H,7H2,(H,15,17)(H2,14,16,18,20)
InChIKeyAHCSOQBGNCWKES-UHFFFAOYSA-N
XLogP-0.14
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-oxo-3-phenyl-2-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 3691990
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2397406
[2-(2-fluoroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447912
[2-(4-Fluoroanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 4851584
2,4-Dioxo-3-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 33676046
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100885
2,4-dioxo-1H-pyrimidine-5-carboxylic acid [2-(2-bromoanilino)-2-oxoethyl] ester
CID 2100932
[2-(3-nitroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100965
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2447905
Ethyl 4-(2-methoxyethylamino)-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxylate
CID 44574432
[2-(2-methylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 2100887
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-5-carboxylate
CID 4836476

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of (2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate (CID 2100676) is (2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate is O=C(COC(=O)c1c[nH]c(=O)[nH]c1=O)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate?
The InChIKey is AHCSOQBGNCWKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c17-10(15-8-4-2-1-3-5-8)7-21-12(19)9-6-14-13(20)16-11(9)18/h1-6H,7H2,(H,15,17)(H2,14,16,18,20).
What are the key properties of (2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate?
(2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate has a molecular weight of 289.25 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 2,4-dioxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2100676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).