[2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate

C13H10ClN3O5 — CID 2100847

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H10ClN3O5/c14-7-2-1-3-8(4-7)15-11(19)6-22-12(20)9-5-10(18)17-13(21)16-9/h1-5H,6H2,(H,15,19)(H2,16,17,18,21)
InChIKeyAEVATRVGSKDJTP-UHFFFAOYSA-N
MW323.69 g/mol
LogP0.51
Rot. Bonds4

About [2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate

[2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 2100847) has the molecular formula C13H10ClN3O5 and a molecular weight of 323.69 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID2100847
Molecular FormulaC13H10ClN3O5
Molecular Weight323.69 g/mol
Exact Mass323.03
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESO=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(Cl)c1
InChIInChI=1S/C13H10ClN3O5/c14-7-2-1-3-8(4-7)15-11(19)6-22-12(20)9-5-10(18)17-13(21)16-9/h1-5H,6H2,(H,15,19)(H2,16,17,18,21)
InChIKeyAEVATRVGSKDJTP-UHFFFAOYSA-N
XLogP0.51
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2642304
[2-(3-chloroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515596
[2-(3-chloroanilino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120769
[2-(3-chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088651
[2-(3-chloroanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925028
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 3921616
[2-(3-chloroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16503047
[2-(3-chloroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502493
[2-(3-chloroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611767
[2-(3-chloroanilino)-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660197
[2-(3-chloroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916172
[2-(3-chloroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759274

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 2100847) is [2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate is O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is AEVATRVGSKDJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O5/c14-7-2-1-3-8(4-7)15-11(19)6-22-12(20)9-5-10(18)17-13(21)16-9/h1-5H,6H2,(H,15,19)(H2,16,17,18,21).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate?
[2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 323.69 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 2100847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).