8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C22H23N5O2 — CID 3561241

IUPAC8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C22H23N5O2/c1-15-9-11-17(12-10-15)14-27-18-19(26(3)22(29)24-20(18)28)23-21(27)25(2)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,24,28,29)
InChIKeyXKZTYNCQENNURG-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.42
Rot. Bonds5

About 8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 3561241) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID3561241
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C22H23N5O2/c1-15-9-11-17(12-10-15)14-27-18-19(26(3)22(29)24-20(18)28)23-21(27)25(2)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,24,28,29)
InChIKeyXKZTYNCQENNURG-UHFFFAOYSA-N
XLogP2.42
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
8-[benzyl(methyl)amino]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 839599
8-[benzyl(methyl)amino]-7-[2-(4-methoxyphenyl)ethyl]-3-methylpurine-2,6-dione
CID 3369570
7-benzyl-8-[bis(hydroxymethyl)amino]-3-methylpurine-2,6-dione
CID 3761570
8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 27370839
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
8-[benzyl(methyl)amino]-7-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40929454
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3123428
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3521785

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 3561241) is 8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(N(C)Cc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is XKZTYNCQENNURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-15-9-11-17(12-10-15)14-27-18-19(26(3)22(29)24-20(18)28)23-21(27)25(2)13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,24,28,29).
What are the key properties of 8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 389.46 g/mol, XLogP of 2.42, 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]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 3561241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).