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

C21H20ClN5O2 — CID 659405

IUPAC8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C21H20ClN5O2/c1-25(12-14-8-4-3-5-9-14)20-23-18-17(19(28)24-21(29)26(18)2)27(20)13-15-10-6-7-11-16(15)22/h3-11H,12-13H2,1-2H3,(H,24,28,29)
InChIKeyXQDDBLYRQXQRPH-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.76
Rot. Bonds5

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

8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 659405) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID659405
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl
InChIInChI=1S/C21H20ClN5O2/c1-25(12-14-8-4-3-5-9-14)20-23-18-17(19(28)24-21(29)26(18)2)27(20)13-15-10-6-7-11-16(15)22/h3-11H,12-13H2,1-2H3,(H,24,28,29)
InChIKeyXQDDBLYRQXQRPH-UHFFFAOYSA-N
XLogP2.76
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione (CID 659405) is 8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione is CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl.
What is the InChIKey of 8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is XQDDBLYRQXQRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-25(12-14-8-4-3-5-9-14)20-23-18-17(19(28)24-21(29)26(18)2)27(20)13-15-10-6-7-11-16(15)22/h3-11H,12-13H2,1-2H3,(H,24,28,29).
What are the key properties of 8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione?
8-[benzyl(methyl)amino]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 409.88 g/mol, XLogP of 2.76, 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]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 659405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).