N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide

C21H28N6O4 — CID 43814397

IUPACN-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide
SMILESCOCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc(C)ccc1C
InChIInChI=1S/C21H28N6O4/c1-13-6-7-14(2)15(10-13)11-27-17-18(25(3)21(30)26(4)19(17)29)24-20(27)23-9-8-22-16(28)12-31-5/h6-7,10H,8-9,11-12H2,1-5H3,(H,22,28)(H,23,24)
InChIKeyCHMFKDHYPUFRAK-UHFFFAOYSA-N
MW428.49 g/mol
LogP0.27
Rot. Bonds8

About N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide

N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide (PubChem CID 43814397) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide
PubChem CID43814397
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC NameN-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide
SMILESCOCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc(C)ccc1C
InChIInChI=1S/C21H28N6O4/c1-13-6-7-14(2)15(10-13)11-27-17-18(25(3)21(30)26(4)19(17)29)24-20(27)23-9-8-22-16(28)12-31-5/h6-7,10H,8-9,11-12H2,1-5H3,(H,22,28)(H,23,24)
InChIKeyCHMFKDHYPUFRAK-UHFFFAOYSA-N
XLogP0.27
TPSA112.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 18291528
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
1,3-dimethyl-8-(3-methylbutylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4979732
N-[2-[[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]propanamide
CID 43814404
7-[(2,4-difluorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 166527765
N-[2-[[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methylbutanamide
CID 44753512
N-[2-[[7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]thiophene-2-carboxamide
CID 3219840
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 5177216
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
7-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-8-(3-methoxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 42476665
8-[(4-benzhydrylpiperazin-1-yl)methyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 16619001

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide?
The IUPAC name of N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide (CID 43814397) is N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide.
What is the SMILES notation for N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide?
The canonical SMILES for N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide is COCC(=O)NCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc(C)ccc1C.
What is the InChIKey of N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide?
The InChIKey is CHMFKDHYPUFRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-13-6-7-14(2)15(10-13)11-27-17-18(25(3)21(30)26(4)19(17)29)24-20(27)23-9-8-22-16(28)12-31-5/h6-7,10H,8-9,11-12H2,1-5H3,(H,22,28)(H,23,24).
What are the key properties of N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide?
N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide has a molecular weight of 428.49 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[7-[(2,5-dimethylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]-2-methoxyacetamide is sourced from PubChem (CID 43814397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).