methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate

C26H21N3O5 — CID 4808349

IUPACmethyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3cnc4c(oc5ccccc54)c3=O)c2C)cc1
InChIInChI=1S/C26H21N3O5/c1-15-12-20(16(2)29(15)18-10-8-17(9-11-18)26(32)33-3)21(30)13-28-14-27-23-19-6-4-5-7-22(19)34-24(23)25(28)31/h4-12,14H,13H2,1-3H3
InChIKeyVWLUHJQAEVWILZ-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate (PubChem CID 4808349) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate
PubChem CID4808349
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3cnc4c(oc5ccccc54)c3=O)c2C)cc1
InChIInChI=1S/C26H21N3O5/c1-15-12-20(16(2)29(15)18-10-8-17(9-11-18)26(32)33-3)21(30)13-28-14-27-23-19-6-4-5-7-22(19)34-24(23)25(28)31/h4-12,14H,13H2,1-3H3
InChIKeyVWLUHJQAEVWILZ-UHFFFAOYSA-N
XLogP4.22
TPSA96.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 4808342
3-[2-(4-fluorophenyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 95332682
methyl 5-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]thiophene-2-carboxylate
CID 71920876
[2-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetate
CID 55386172
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 43058477
N-[2-(4-methoxyphenyl)ethyl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 26644201
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-2-carboxylate
CID 2624548
ethyl 2-[(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)methyl]-1-benzofuran-3-carboxylate
CID 49151850
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
methyl 4-[2,5-dimethyl-3-[2-[2,4,6-trioxo-3,5-bis(prop-2-enyl)-1,3,5-triazinan-1-yl]acetyl]pyrrol-1-yl]benzoate
CID 32828508
methyl 4-[3-[2-(2-fluorophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 7892038
4-chloro-N'-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]benzohydrazide
CID 26721007

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate (CID 4808349) is methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3cnc4c(oc5ccccc54)c3=O)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate?
The InChIKey is VWLUHJQAEVWILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-15-12-20(16(2)29(15)18-10-8-17(9-11-18)26(32)33-3)21(30)13-28-14-27-23-19-6-4-5-7-22(19)34-24(23)25(28)31/h4-12,14H,13H2,1-3H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate has a molecular weight of 455.47 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 4808349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).