1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione

C18H13FN4O2 — CID 2822876

IUPAC1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
SMILESO=c1c2[nH]cnc2n(-c2cccc(F)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H13FN4O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,20,21)
InChIKeyRLEAWHKNQXGJMT-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.06
Rot. Bonds3

About 1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione

1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione (PubChem CID 2822876) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
PubChem CID2822876
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
SMILESO=c1c2[nH]cnc2n(-c2cccc(F)c2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C18H13FN4O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,20,21)
InChIKeyRLEAWHKNQXGJMT-UHFFFAOYSA-N
XLogP2.06
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.06
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
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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-(3-fluorophenyl)-7H-purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione (CID 2822876) is 1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione is O=c1c2[nH]cnc2n(-c2cccc(F)c2)c(=O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione?
The InChIKey is RLEAWHKNQXGJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c19-13-7-4-8-14(9-13)23-16-15(20-11-21-16)17(24)22(18(23)25)10-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,20,21).
What are the key properties of 1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione?
1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione has a molecular weight of 336.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione is sourced from PubChem (CID 2822876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).