2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide

C16H18N6O3 — CID 699817

IUPAC2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)c2c(nc(NCc3ccccc3)n2CC(N)=O)n(C)c1=O
InChIInChI=1S/C16H18N6O3/c1-20-13-12(14(24)21(2)16(20)25)22(9-11(17)23)15(19-13)18-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,17,23)(H,18,19)
InChIKeyPMZKEYAIUGEWAK-UHFFFAOYSA-N
MW342.36 g/mol
LogP-0.47
Rot. Bonds5

About 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide

2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide (PubChem CID 699817) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
PubChem CID699817
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)c2c(nc(NCc3ccccc3)n2CC(N)=O)n(C)c1=O
InChIInChI=1S/C16H18N6O3/c1-20-13-12(14(24)21(2)16(20)25)22(9-11(17)23)15(19-13)18-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,17,23)(H,18,19)
InChIKeyPMZKEYAIUGEWAK-UHFFFAOYSA-N
XLogP-0.47
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide 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

8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 706637
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
8-hydrazinyl-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 53275855
7-ethyl-1,3-dimethyl-8-(pyridin-2-ylmethylamino)purine-2,6-dione
CID 663453
2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 42109373
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
CID 7005332
1-benzyl-3-[1,3-dimethyl-2,6-dioxo-7-(3-pyrrolidin-1-ylpropyl)purin-8-yl]urea
CID 110175097

Frequently Asked Questions

What is the IUPAC name of 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide?
The IUPAC name of 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide (CID 699817) is 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide.
What is the SMILES notation for 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide?
The canonical SMILES for 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide is Cn1c(=O)c2c(nc(NCc3ccccc3)n2CC(N)=O)n(C)c1=O.
What is the InChIKey of 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide?
The InChIKey is PMZKEYAIUGEWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-20-13-12(14(24)21(2)16(20)25)22(9-11(17)23)15(19-13)18-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H2,17,23)(H,18,19).
What are the key properties of 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide?
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide has a molecular weight of 342.36 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide is sourced from PubChem (CID 699817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).