8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

C18H23N5O2 — CID 839599

IUPAC8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H23N5O2/c1-12(2)10-23-14-15(22(4)18(25)20-16(14)24)19-17(23)21(3)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,20,24,25)
InChIKeyIXWRBHQHRXSGOS-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.72
Rot. Bonds5

About 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione

8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (PubChem CID 839599) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
PubChem CID839599
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H23N5O2/c1-12(2)10-23-14-15(22(4)18(25)20-16(14)24)19-17(23)21(3)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,20,24,25)
InChIKeyIXWRBHQHRXSGOS-UHFFFAOYSA-N
XLogP1.72
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3561241
8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4974402
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 3369570
8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40929454
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 4594431
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
CID 123864477
7-benzyl-8-[(2S)-butan-2-yl]sulfanyl-3-methylpurine-2,6-dione
CID 912158
8-[benzyl(methyl)amino]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 41068518
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 648642

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione (CID 839599) is 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is CC(C)Cn1c(N(C)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
The InChIKey is IXWRBHQHRXSGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12(2)10-23-14-15(22(4)18(25)20-16(14)24)19-17(23)21(3)11-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3,(H,20,24,25).
What are the key properties of 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione?
8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione has a molecular weight of 341.42 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 839599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).