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

C22H23N5O3 — CID 664757

IUPAC8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C22H23N5O3/c1-25(15-16-9-5-3-6-10-16)21-23-19-18(20(28)24-22(29)26(19)2)27(21)13-14-30-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,24,28,29)
InChIKeyIFGPMCACUUNKDM-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.14
Rot. Bonds7

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

8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 664757) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
PubChem CID664757
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1
InChIInChI=1S/C22H23N5O3/c1-25(15-16-9-5-3-6-10-16)21-23-19-18(20(28)24-22(29)26(19)2)27(21)13-14-30-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,24,28,29)
InChIKeyIFGPMCACUUNKDM-UHFFFAOYSA-N
XLogP2.14
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione with MolForge

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Related Compounds

Dimenhydrinate
CID 10660
Mrs-1754
CID 6603931
Xanthine amine congener
CID 5697
HC-070
CID 85473309
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
1H-Purine-2,6-dione, 3,7-dihydro-8-(hexahydro-1H-azepin-1-yl)-3-methyl-7-(2-phenoxyethyl)-
CID 1084970
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
7-(2-Hydroxy-3-(2-methylphenoxy)propyl)-8-((3-methoxypropyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 3830600
8-(Allylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3154190
8-(Sec-butylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3877450

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione (CID 664757) is 8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1.
What is the InChIKey of 8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is IFGPMCACUUNKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-25(15-16-9-5-3-6-10-16)21-23-19-18(20(28)24-22(29)26(19)2)27(21)13-14-30-17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3,(H,24,28,29).
What are the key properties of 8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione?
8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 405.46 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 664757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).