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

C21H20ClN5O2 — CID 980521

IUPAC8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C21H20ClN5O2/c1-25-18-17(19(28)26(2)21(25)29)27(13-15-10-6-7-11-16(15)22)20(24-18)23-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyUEEGKRMSIXOTDD-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.75
Rot. Bonds5

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

8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 980521) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID980521
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCc3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C21H20ClN5O2/c1-25-18-17(19(28)26(2)21(25)29)27(13-15-10-6-7-11-16(15)22)20(24-18)23-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyUEEGKRMSIXOTDD-UHFFFAOYSA-N
XLogP2.75
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 980521) is 8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCc3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is UEEGKRMSIXOTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-25-18-17(19(28)26(2)21(25)29)27(13-15-10-6-7-11-16(15)22)20(24-18)23-12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,23,24).
What are the key properties of 8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 409.88 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzylamino)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 980521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).