8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione

C23H23N5O3 — CID 4594431

IUPAC8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1
InChIInChI=1S/C23H23N5O3/c1-25(14-16-10-6-4-7-11-16)22-24-20-19(21(30)27(3)23(31)26(20)2)28(22)15-18(29)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3
InChIKeyAEDYMRVFHHROPT-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.95
Rot. Bonds6

About 8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione

8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione (PubChem CID 4594431) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
PubChem CID4594431
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1
InChIInChI=1S/C23H23N5O3/c1-25(14-16-10-6-4-7-11-16)22-24-20-19(21(30)27(3)23(31)26(20)2)28(22)15-18(29)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3
InChIKeyAEDYMRVFHHROPT-UHFFFAOYSA-N
XLogP1.95
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
7-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]-8-[benzyl(methyl)amino]-1,3-dimethylpurine-2,6-dione
CID 4567027
8-[benzyl(methyl)amino]-1,3-dimethyl-7-[2-(1-phenyltetrazol-5-yl)sulfanylethyl]purine-2,6-dione
CID 5187561
8-[benzyl(methyl)amino]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 41068518
1,3-dimethyl-7-phenacyl-8-piperidin-1-ylpurine-2,6-dione
CID 1036712
8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 2987560
7-benzyl-8-bromo-3-methyl-1-phenacylpurine-2,6-dione
CID 22508576
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
8-[[benzyl(methyl)amino]methyl]-7-[(2R)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 7137530
8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 839599
8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 27370839
1,3-dimethyl-7-phenacyl-8-[(4-phenylpiperazin-1-yl)methyl]purine-2,6-dione
CID 82018565

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione (CID 4594431) is 8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione is CN(Cc1ccccc1)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(=O)c1ccccc1.
What is the InChIKey of 8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
The InChIKey is AEDYMRVFHHROPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-25(14-16-10-6-4-7-11-16)22-24-20-19(21(30)27(3)23(31)26(20)2)28(22)15-18(29)17-12-8-5-9-13-17/h4-13H,14-15H2,1-3H3.
What are the key properties of 8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione?
8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione has a molecular weight of 417.47 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione is sourced from PubChem (CID 4594431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).