N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide

C19H19N5O5 — CID 91947926

IUPACN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide
SMILESCCOc1cc(C(=O)NCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc2occc12
InChIInChI=1S/C19H19N5O5/c1-4-28-12-7-10(8-13-11(12)5-6-29-13)17(25)20-9-14-21-15-16(22-14)23(2)19(27)24(3)18(15)26/h5-8H,4,9H2,1-3H3,(H,20,25)(H,21,22)
InChIKeySTVMPFWBTGFBPJ-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.04
Rot. Bonds5

About N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide

N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide (PubChem CID 91947926) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide
PubChem CID91947926
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC NameN-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide
SMILESCCOc1cc(C(=O)NCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc2occc12
InChIInChI=1S/C19H19N5O5/c1-4-28-12-7-10(8-13-11(12)5-6-29-13)17(25)20-9-14-21-15-16(22-14)23(2)19(27)24(3)18(15)26/h5-8H,4,9H2,1-3H3,(H,20,25)(H,21,22)
InChIKeySTVMPFWBTGFBPJ-UHFFFAOYSA-N
XLogP1.04
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide?
The IUPAC name of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide (CID 91947926) is N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide.
What is the SMILES notation for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide?
The canonical SMILES for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide is CCOc1cc(C(=O)NCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc2occc12.
What is the InChIKey of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide?
The InChIKey is STVMPFWBTGFBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-4-28-12-7-10(8-13-11(12)5-6-29-13)17(25)20-9-14-21-15-16(22-14)23(2)19(27)24(3)18(15)26/h5-8H,4,9H2,1-3H3,(H,20,25)(H,21,22).
What are the key properties of N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide?
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide has a molecular weight of 397.39 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]-4-ethoxy-1-benzofuran-6-carboxamide is sourced from PubChem (CID 91947926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).