[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

C22H18ClN3O6 — CID 27547134

IUPAC[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C22H18ClN3O6/c1-12-7-15(17(30-2)8-14(12)23)25-18(27)10-31-19(28)9-26-11-24-20-13-5-3-4-6-16(13)32-21(20)22(26)29/h3-8,11H,9-10H2,1-2H3,(H,25,27)
InChIKeyDBXTXIBWGUZJOZ-UHFFFAOYSA-N
MW455.85 g/mol
LogP3.30
Rot. Bonds6

About [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate

[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (PubChem CID 27547134) has the molecular formula C22H18ClN3O6 and a molecular weight of 455.85 g/mol. Its IUPAC name is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
PubChem CID27547134
Molecular FormulaC22H18ClN3O6
Molecular Weight455.85 g/mol
Exact Mass455.09
IUPAC Name[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C22H18ClN3O6/c1-12-7-15(17(30-2)8-14(12)23)25-18(27)10-31-19(28)9-26-11-24-20-13-5-3-4-6-16(13)32-21(20)22(26)29/h3-8,11H,9-10H2,1-2H3,(H,25,27)
InChIKeyDBXTXIBWGUZJOZ-UHFFFAOYSA-N
XLogP3.30
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-(3,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46822059
N-(2-chlorophenyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 7802162
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 27547374
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554604
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55481466
N-(4-iodo-2-methylphenyl)-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808279
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854133
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 46821953
N-naphthalen-1-yl-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 4808260
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26813139
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 35777195
N-[(3,4-dimethylphenyl)carbamoyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 31806064

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The IUPAC name of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate (CID 27547134) is [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is COc1cc(Cl)c(C)cc1NC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O.
What is the InChIKey of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
The InChIKey is DBXTXIBWGUZJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O6/c1-12-7-15(17(30-2)8-14(12)23)25-18(27)10-31-19(28)9-26-11-24-20-13-5-3-4-6-16(13)32-21(20)22(26)29/h3-8,11H,9-10H2,1-2H3,(H,25,27).
What are the key properties of [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate?
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate has a molecular weight of 455.85 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 27547134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).