1-benzyl-3-phenyl-7H-purine-2,6-dione

C18H14N4O2 — CID 2823055

IUPAC1-benzyl-3-phenyl-7H-purine-2,6-dione
SMILESO=c1c2[nH]cnc2n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H14N4O2/c23-17-15-16(20-12-19-15)22(14-9-5-2-6-10-14)18(24)21(17)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20)
InChIKeyXKBPHTUNGWWCLP-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.92
Rot. Bonds3

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

1-benzyl-3-phenyl-7H-purine-2,6-dione (PubChem CID 2823055) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-benzyl-3-phenyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-phenyl-7H-purine-2,6-dione
PubChem CID2823055
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name1-benzyl-3-phenyl-7H-purine-2,6-dione
SMILESO=c1c2[nH]cnc2n(-c2ccccc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H14N4O2/c23-17-15-16(20-12-19-15)22(14-9-5-2-6-10-14)18(24)21(17)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20)
InChIKeyXKBPHTUNGWWCLP-UHFFFAOYSA-N
XLogP1.92
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 19527
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CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
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Arofylline
CID 166553
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
KF 17625
CID 126487
8-(3-Pyridyl)theophylline
CID 100380
8-(4-Pyridyl)theophylline
CID 121006

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-phenyl-7H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3-phenyl-7H-purine-2,6-dione (CID 2823055) is 1-benzyl-3-phenyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-phenyl-7H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-phenyl-7H-purine-2,6-dione is O=c1c2[nH]cnc2n(-c2ccccc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-phenyl-7H-purine-2,6-dione?
The InChIKey is XKBPHTUNGWWCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c23-17-15-16(20-12-19-15)22(14-9-5-2-6-10-14)18(24)21(17)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20).
What are the key properties of 1-benzyl-3-phenyl-7H-purine-2,6-dione?
1-benzyl-3-phenyl-7H-purine-2,6-dione has a molecular weight of 318.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-phenyl-7H-purine-2,6-dione is sourced from PubChem (CID 2823055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).