ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate

C23H19ClN4O5 — CID 50759204

IUPACethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCn2cnc3onc(-c4ccccc4Cl)c3c2=O)cc1
InChIInChI=1S/C23H19ClN4O5/c1-2-32-23(31)14-7-9-15(10-8-14)26-18(29)11-12-28-13-25-21-19(22(28)30)20(27-33-21)16-5-3-4-6-17(16)24/h3-10,13H,2,11-12H2,1H3,(H,26,29)
InChIKeyKNDYMYMKMMFNKD-UHFFFAOYSA-N
MW466.88 g/mol
LogP3.91
Rot. Bonds7

About ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate

ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate (PubChem CID 50759204) has the molecular formula C23H19ClN4O5 and a molecular weight of 466.88 g/mol. Its IUPAC name is ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate
PubChem CID50759204
Molecular FormulaC23H19ClN4O5
Molecular Weight466.88 g/mol
Exact Mass466.10
IUPAC Nameethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCn2cnc3onc(-c4ccccc4Cl)c3c2=O)cc1
InChIInChI=1S/C23H19ClN4O5/c1-2-32-23(31)14-7-9-15(10-8-14)26-18(29)11-12-28-13-25-21-19(22(28)30)20(27-33-21)16-5-3-4-6-17(16)24/h3-10,13H,2,11-12H2,1H3,(H,26,29)
InChIKeyKNDYMYMKMMFNKD-UHFFFAOYSA-N
XLogP3.91
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyphenyl)propanamide
CID 46279980
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)propanamide
CID 50759253
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide
CID 50759236
3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide
CID 50759175
N-(3-ethylphenyl)-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279916
N-(2-ethoxyphenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759165
N-[(2-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279891
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide
CID 50759283
ethyl 4-[[2-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]sulfanylacetyl]amino]benzoate
CID 4163249
ethyl 3-[3-(2,6-dichloroanilino)-3-oxopropyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 55482037
N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 46280000
ethyl 4-[3-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoylamino]benzoate
CID 46279405

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate (CID 50759204) is ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCn2cnc3onc(-c4ccccc4Cl)c3c2=O)cc1.
What is the InChIKey of ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate?
The InChIKey is KNDYMYMKMMFNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O5/c1-2-32-23(31)14-7-9-15(10-8-14)26-18(29)11-12-28-13-25-21-19(22(28)30)20(27-33-21)16-5-3-4-6-17(16)24/h3-10,13H,2,11-12H2,1H3,(H,26,29).
What are the key properties of ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate?
ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate has a molecular weight of 466.88 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate is sourced from PubChem (CID 50759204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).