8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C23H24ClN5O2 — CID 662551

IUPAC8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5O2/c1-26(13-16-7-5-4-6-8-16)15-19-25-21-20(22(30)28(3)23(31)27(21)2)29(19)14-17-9-11-18(24)12-10-17/h4-12H,13-15H2,1-3H3
InChIKeyDDKWDZYKZQISSS-UHFFFAOYSA-N
MW437.93 g/mol
LogP2.77
Rot. Bonds6

About 8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 662551) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID662551
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C23H24ClN5O2/c1-26(13-16-7-5-4-6-8-16)15-19-25-21-20(22(30)28(3)23(31)27(21)2)29(19)14-17-9-11-18(24)12-10-17/h4-12H,13-15H2,1-3H3
InChIKeyDDKWDZYKZQISSS-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

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Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 662551) is 8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is CN(Cc1ccccc1)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is DDKWDZYKZQISSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-26(13-16-7-5-4-6-8-16)15-19-25-21-20(22(30)28(3)23(31)27(21)2)29(19)14-17-9-11-18(24)12-10-17/h4-12H,13-15H2,1-3H3.
What are the key properties of 8-[[benzyl(methyl)amino]methyl]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[[benzyl(methyl)amino]methyl]-7-[(4-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-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 662551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).