1,3-dimethyl-8-phenyl-7H-purine-2,6-dione

C13H12N4O2 — CID 1922

IUPAC1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKeyPJFMAVHETLRJHJ-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.63
Rot. Bonds1

About 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione

1,3-dimethyl-8-phenyl-7H-purine-2,6-dione (PubChem CID 1922) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
PubChem CID1922
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name1,3-dimethyl-8-phenyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15)
InChIKeyPJFMAVHETLRJHJ-UHFFFAOYSA-N
XLogP0.63
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
1,3-Dipropyl-8-(2-amino-4-chlorophenyl)xanthine
CID 92411
8-(p-Sulfophenyl)theophylline
CID 1908
1,3-Diethyl-8-phenylxanthine
CID 1328
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
4-(2,3,6,7-Tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)benzenesulfonic acid
CID 1330
BW A1433
CID 6439089
8-(3-Pyridyl)theophylline
CID 100380

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione (CID 1922) is 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione?
The InChIKey is PJFMAVHETLRJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15).
What are the key properties of 1,3-dimethyl-8-phenyl-7H-purine-2,6-dione?
1,3-dimethyl-8-phenyl-7H-purine-2,6-dione has a molecular weight of 256.26 g/mol, XLogP of 0.63, 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-phenyl-7H-purine-2,6-dione is sourced from PubChem (CID 1922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).