1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione

C14H14N4O2 — CID 10084483

IUPAC1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione
SMILESCc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C14H14N4O2/c1-8-4-6-9(7-5-8)11-15-10-12(16-11)17(2)14(20)18(3)13(10)19/h4-7H,1-3H3,(H,15,16)
InChIKeyXAMDGANBXINPSA-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.94
Rot. Bonds1

About 1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione

1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione (PubChem CID 10084483) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione
PubChem CID10084483
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione
SMILESCc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C14H14N4O2/c1-8-4-6-9(7-5-8)11-15-10-12(16-11)17(2)14(20)18(3)13(10)19/h4-7H,1-3H3,(H,15,16)
InChIKeyXAMDGANBXINPSA-UHFFFAOYSA-N
XLogP0.94
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
8-(p-Sulfophenyl)theophylline
CID 1908
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)benzenesulfonic acid
CID 1330
1,3-Diethyl-8-phenylxanthine
CID 1328
BW A1433
CID 6439089
8-(4-Pyridyl)theophylline
CID 121006

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione (CID 10084483) is 1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione is Cc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione?
The InChIKey is XAMDGANBXINPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-8-4-6-9(7-5-8)11-15-10-12(16-11)17(2)14(20)18(3)13(10)19/h4-7H,1-3H3,(H,15,16).
What are the key properties of 1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione?
1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione has a molecular weight of 270.29 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(4-methylphenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 10084483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).