7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione

C17H20N4O2 — CID 3041753

IUPAC7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C17H20N4O2/c1-12(2)9-21-15-14(16(22)19(3)17(21)23)20(11-18-15)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyGNMXTSLAYORZNW-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.60
Rot. Bonds4

About 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione

7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione (PubChem CID 3041753) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
PubChem CID3041753
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1
InChIInChI=1S/C17H20N4O2/c1-12(2)9-21-15-14(16(22)19(3)17(21)23)20(11-18-15)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3
InChIKeyGNMXTSLAYORZNW-UHFFFAOYSA-N
XLogP1.60
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-3,7-bis(2-methylpropyl)purine-2,6-dione
CID 13277161
7-benzyl-3-butan-2-yl-1-methylpurine-2,6-dione
CID 11544137
7-benzyl-1-(5-hydroxyhexyl)-3-methylpurine-2,6-dione;ethane
CID 142022461
[1-methyl-3-(2-methylpropyl)-2,6-dioxopurin-7-yl]methyl benzoate
CID 23455172
7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153
7-(2-aminobutyl)-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82465531
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 69053348
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
9-benzyl-1,7-dimethylpurine-6,8-dione
CID 163811964
3-benzyl-1-[2-(4-methoxyphenoxy)ethyl]-7-(2-methylpropyl)purine-2,6-dione
CID 3923214
7-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)-3-phenylpurine-2,6-dione
CID 46047394
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione (CID 3041753) is 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1.
What is the InChIKey of 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
The InChIKey is GNMXTSLAYORZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12(2)9-21-15-14(16(22)19(3)17(21)23)20(11-18-15)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione?
7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione has a molecular weight of 312.37 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-methyl-3-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 3041753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).