[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

C22H17Cl2N3O5 — CID 46822059

IUPAC[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCC(NC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H17Cl2N3O5/c1-12(13-6-7-15(23)16(24)8-13)26-18(28)10-31-19(29)9-27-11-25-20-14-4-2-3-5-17(14)32-21(20)22(27)30/h2-8,11-12H,9-10H2,1H3,(H,26,28)
InChIKeyGCNXHJYIUHVLLW-UHFFFAOYSA-N
MW474.30 g/mol
LogP3.87
Rot. Bonds6

About [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 46822059) has the molecular formula C22H17Cl2N3O5 and a molecular weight of 474.30 g/mol. Its IUPAC name is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
PubChem CID46822059
Molecular FormulaC22H17Cl2N3O5
Molecular Weight474.30 g/mol
Exact Mass473.05
IUPAC Name[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCC(NC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H17Cl2N3O5/c1-12(13-6-7-15(23)16(24)8-13)26-18(28)10-31-19(29)9-27-11-25-20-14-4-2-3-5-17(14)32-21(20)22(27)30/h2-8,11-12H,9-10H2,1H3,(H,26,28)
InChIKeyGCNXHJYIUHVLLW-UHFFFAOYSA-N
XLogP3.87
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 27547134
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 27547374
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821953
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 46530507
methyl 3-(4-chlorophenyl)-3-[[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
CID 55436063
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
CID 4808372
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437008
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 25437012
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 55395238
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26813139
N-[1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 51214138
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 36638707

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (CID 46822059) is [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is CC(NC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is GCNXHJYIUHVLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O5/c1-12(13-6-7-15(23)16(24)8-13)26-18(28)10-31-19(29)9-27-11-25-20-14-4-2-3-5-17(14)32-21(20)22(27)30/h2-8,11-12H,9-10H2,1H3,(H,26,28).
What are the key properties of [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 474.30 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 46822059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).