ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate

C21H24N4O5 — CID 91916970

IUPACethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC)c(=O)c3c2cc(C)n3C)cc1
InChIInChI=1S/C21H24N4O5/c1-5-24-19(27)18-16(11-13(3)23(18)4)25(21(24)29)12-17(26)22-15-9-7-14(8-10-15)20(28)30-6-2/h7-11H,5-6,12H2,1-4H3,(H,22,26)
InChIKeyDHZUJYWVQXVYHN-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.65
Rot. Bonds6

About ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate (PubChem CID 91916970) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate
PubChem CID91916970
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Nameethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC)c(=O)c3c2cc(C)n3C)cc1
InChIInChI=1S/C21H24N4O5/c1-5-24-19(27)18-16(11-13(3)23(18)4)25(21(24)29)12-17(26)22-15-9-7-14(8-10-15)20(28)30-6-2/h7-11H,5-6,12H2,1-4H3,(H,22,26)
InChIKeyDHZUJYWVQXVYHN-UHFFFAOYSA-N
XLogP1.65
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetamide
CID 91916979
ethyl 4-[[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)acetyl]amino]benzoate
CID 7748899
ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate
CID 27007290
ethyl 4-[[2-[6-[(4-fluorophenyl)methyl]-2-methyl-5,7-dioxopyrazolo[4,3-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 20974653
ethyl 4-[2-(3,4-difluoroanilino)-2-oxoethyl]-1-ethyl-2,3-dioxoquinoxaline-6-carboxylate
CID 39907981
ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate
CID 22430059
2-[5,6-dimethyl-3-(3-methylphenyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 91906853
ethyl 4-[[2-(ethoxycarbonylamino)acetyl]amino]benzoate
CID 113000796
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911807
ethyl 4-[[2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 46922954
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]benzoate
CID 40540953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate (CID 91916970) is ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c(=O)n(CC)c(=O)c3c2cc(C)n3C)cc1.
What is the InChIKey of ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate?
The InChIKey is DHZUJYWVQXVYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-5-24-19(27)18-16(11-13(3)23(18)4)25(21(24)29)12-17(26)22-15-9-7-14(8-10-15)20(28)30-6-2/h7-11H,5-6,12H2,1-4H3,(H,22,26).
What are the key properties of ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate has a molecular weight of 412.45 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-ethyl-5,6-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 91916970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).