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

C23H24ClN5O2 — CID 662943

IUPAC8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClN5O2/c1-26(13-16-9-5-4-6-10-16)15-19-25-21-20(22(30)28(3)23(31)27(21)2)29(19)14-17-11-7-8-12-18(17)24/h4-12H,13-15H2,1-3H3
InChIKeyLYVVIETWFMWMJP-UHFFFAOYSA-N
MW437.93 g/mol
LogP2.77
Rot. Bonds6

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

8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 662943) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID662943
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C23H24ClN5O2/c1-26(13-16-9-5-4-6-10-16)15-19-25-21-20(22(30)28(3)23(31)27(21)2)29(19)14-17-11-7-8-12-18(17)24/h4-12H,13-15H2,1-3H3
InChIKeyLYVVIETWFMWMJP-UHFFFAOYSA-N
XLogP2.77
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

Bamifylline
CID 16229
Fenethylline Hydrochloride
CID 102710
8-(3-Chlorostyryl)caffeine
CID 5353365
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
Kmup 1
CID 10453764
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
8-(4-Chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 323305
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583

Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 662943) is 8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LYVVIETWFMWMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-26(13-16-9-5-4-6-10-16)15-19-25-21-20(22(30)28(3)23(31)27(21)2)29(19)14-17-11-7-8-12-18(17)24/h4-12H,13-15H2,1-3H3.
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 437.93 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[benzyl(methyl)amino]methyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 662943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).