8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione

C23H25N5O2 — CID 27370839

IUPAC8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(=O)c3c(nc(N(C)Cc4ccccc4)n3C)n(C)c2=O)cc1
InChIInChI=1S/C23H25N5O2/c1-16-10-12-18(13-11-16)15-28-21(29)19-20(27(4)23(28)30)24-22(26(19)3)25(2)14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3
InChIKeyMTSVHVYJKOYLNQ-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.43
Rot. Bonds5

About 8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione

8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 27370839) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID27370839
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(=O)c3c(nc(N(C)Cc4ccccc4)n3C)n(C)c2=O)cc1
InChIInChI=1S/C23H25N5O2/c1-16-10-12-18(13-11-16)15-28-21(29)19-20(27(4)23(28)30)24-22(26(19)3)25(2)14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3
InChIKeyMTSVHVYJKOYLNQ-UHFFFAOYSA-N
XLogP2.43
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-[benzyl(methyl)amino]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3561241
1-[(3-fluorophenyl)methyl]-8-[2-hydroxyethyl(methyl)amino]-3,7-dimethylpurine-2,6-dione
CID 4586588
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
8-[benzyl(methyl)amino]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
CID 659536
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
4-methyl-2-[(4-methylphenyl)methyl]-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626122
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
8-[benzyl(methyl)amino]-1,3-dimethyl-7-phenacylpurine-2,6-dione
CID 4594431
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione (CID 27370839) is 8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(=O)c3c(nc(N(C)Cc4ccccc4)n3C)n(C)c2=O)cc1.
What is the InChIKey of 8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is MTSVHVYJKOYLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16-10-12-18(13-11-16)15-28-21(29)19-20(27(4)23(28)30)24-22(26(19)3)25(2)14-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3.
What are the key properties of 8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione?
8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 403.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 27370839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).