ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate

C21H22N6O4 — CID 50826180

IUPACethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCCC3)ncc2c1=O
InChIInChI=1S/C21H22N6O4/c1-2-31-20(30)14-7-3-4-8-16(14)24-17(28)12-27-13-23-18-15(19(27)29)11-22-21(25-18)26-9-5-6-10-26/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3,(H,24,28)
InChIKeyREUDKWQDTNTKOY-UHFFFAOYSA-N
MW422.45 g/mol
LogP1.60
Rot. Bonds6

About ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate

ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate (PubChem CID 50826180) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate
PubChem CID50826180
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Nameethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCCC3)ncc2c1=O
InChIInChI=1S/C21H22N6O4/c1-2-31-20(30)14-7-3-4-8-16(14)24-17(28)12-27-13-23-18-15(19(27)29)11-22-21(25-18)26-9-5-6-10-26/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3,(H,24,28)
InChIKeyREUDKWQDTNTKOY-UHFFFAOYSA-N
XLogP1.60
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetamide
CID 50826202
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
ethyl 2-[[2-(6-chloro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4612162
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
ethyl 2-[[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 17414187
ethyl 2-[[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16799467
ethyl 5-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352802
N-[4-(dimethylamino)-2-pyrrolidin-1-ylpyrimidin-5-yl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 122320008
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940917
2-methylpropyl 3-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40913726
ethyl 2-[[2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetyl]amino]benzoate
CID 30935895
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate (CID 50826180) is ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cnc2nc(N3CCCC3)ncc2c1=O.
What is the InChIKey of ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate?
The InChIKey is REUDKWQDTNTKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4/c1-2-31-20(30)14-7-3-4-8-16(14)24-17(28)12-27-13-23-18-15(19(27)29)11-22-21(25-18)26-9-5-6-10-26/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3,(H,24,28).
What are the key properties of ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate has a molecular weight of 422.45 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-oxo-2-pyrrolidin-1-ylpyrimido[4,5-d]pyrimidin-6-yl)acetyl]amino]benzoate is sourced from PubChem (CID 50826180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).