ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

C18H19N5O5 — CID 1147722

IUPACethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H19N5O5/c1-4-28-17(26)11-6-5-7-12(8-11)20-13(24)9-23-10-19-15-14(23)16(25)22(3)18(27)21(15)2/h5-8,10H,4,9H2,1-3H3,(H,20,24)
InChIKeyLZCOHSXIXHFECP-UHFFFAOYSA-N
MW385.38 g/mol
LogP0.25
Rot. Bonds5

About ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate

ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (PubChem CID 1147722) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
PubChem CID1147722
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Nameethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C18H19N5O5/c1-4-28-17(26)11-6-5-7-12(8-11)20-13(24)9-23-10-19-15-14(23)16(25)22(3)18(27)21(15)2/h5-8,10H,4,9H2,1-3H3,(H,20,24)
InChIKeyLZCOHSXIXHFECP-UHFFFAOYSA-N
XLogP0.25
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sodium caffeine benzoate
CID 23669229
Ilp-IV-15
CID 16746610
Diisobutylaminobenzoyloxypropyl Theophylline
CID 11971452
AC1Nanky
CID 135506856
ethyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116265
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate
CID 2822851
Methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 2999331
N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1077055
Ilp-II-109
CID 24793387
3-{2-[2-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-benzoimidazol-1-yl]-acetylamino}-benzoic acid ethyl ester
CID 645491
2-[2-(1,3-Dimethyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 654904
benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 664255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (CID 1147722) is ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
The InChIKey is LZCOHSXIXHFECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-4-28-17(26)11-6-5-7-12(8-11)20-13(24)9-23-10-19-15-14(23)16(25)22(3)18(27)21(15)2/h5-8,10H,4,9H2,1-3H3,(H,20,24).
What are the key properties of ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate has a molecular weight of 385.38 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is sourced from PubChem (CID 1147722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).