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

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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).