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

C17H17N5O5 — CID 659848

IUPACmethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H17N5O5/c1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-7-5-4-6-10(11)16(25)27-3/h4-7,9H,8H2,1-3H3,(H,19,23)
InChIKeyZBECPCXJSKEXDH-UHFFFAOYSA-N
MW371.35 g/mol
LogP-0.14
Rot. Bonds4

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

methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (PubChem CID 659848) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
PubChem CID659848
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Namemethyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H17N5O5/c1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-7-5-4-6-10(11)16(25)27-3/h4-7,9H,8H2,1-3H3,(H,19,23)
InChIKeyZBECPCXJSKEXDH-UHFFFAOYSA-N
XLogP-0.14
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[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

Caffeine benzoate
CID 64120
Leteprinim
CID 135409548
Sodium caffeine benzoate
CID 23669229
Diisobutylaminobenzoyloxypropyl Theophylline
CID 11971452
Phosphoaminophosphonic acid 3'-O-(N-methylanthraniloyl-2'-deoxyguanylate ester
CID 135509076
methyl 2-{[(4-nitro-1H-imidazol-1-yl)acetyl]amino}benzoate
CID 820099
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylphenyl)acetamide
CID 775387
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
3'-O-(N-methylanthraniloyl)-2'-deoxyguanosine triphosphate
CID 136193079
N-(3-acetylphenyl)-2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetamide
CID 1077055

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate (CID 659848) is methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
The InChIKey is ZBECPCXJSKEXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c1-20-14-13(15(24)21(2)17(20)26)22(9-18-14)8-12(23)19-11-7-5-4-6-10(11)16(25)27-3/h4-7,9H,8H2,1-3H3,(H,19,23).
What are the key properties of methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate?
methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate has a molecular weight of 371.35 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate is sourced from PubChem (CID 659848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).