7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione

C21H20ClN5O2 — CID 986806

IUPAC7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2Cc1ccccc1Cl
InChIInChI=1S/C21H20ClN5O2/c1-26-18-17(19(28)25-21(26)29)27(13-15-9-5-6-10-16(15)22)20(24-18)23-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24)(H,25,28,29)
InChIKeySWODJPLZBHYPRR-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.78
Rot. Bonds6

About 7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione

7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione (PubChem CID 986806) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
PubChem CID986806
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2Cc1ccccc1Cl
InChIInChI=1S/C21H20ClN5O2/c1-26-18-17(19(28)25-21(26)29)27(13-15-9-5-6-10-16(15)22)20(24-18)23-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24)(H,25,28,29)
InChIKeySWODJPLZBHYPRR-UHFFFAOYSA-N
XLogP2.78
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857
7-[(2-chlorophenyl)methyl]-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3153000
8-[(2-chlorophenyl)methylamino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 3856941
7-[(2-chlorophenyl)methyl]-3-methyl-8-[[(1R)-1-phenylethyl]amino]purine-2,6-dione
CID 7120075
8-(2-benzylidenehydrazinyl)-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 171133682
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4895297
7-[(2S)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 981036
7-[(2R)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione
CID 41476167
8-(3-methoxypropylamino)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 645373
7-benzyl-8-[(2Z)-2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 25357959

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione (CID 986806) is 7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2Cc1ccccc1Cl.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
The InChIKey is SWODJPLZBHYPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-26-18-17(19(28)25-21(26)29)27(13-15-9-5-6-10-16(15)22)20(24-18)23-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,23,24)(H,25,28,29).
What are the key properties of 7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione?
7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione has a molecular weight of 409.88 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-3-methyl-8-(2-phenylethylamino)purine-2,6-dione is sourced from PubChem (CID 986806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).