1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione

C12H9FN4O2 — CID 141079792

IUPAC1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc[nH]c2c(=O)n1Cc1ccccc1F
InChIInChI=1S/C12H9FN4O2/c13-8-4-2-1-3-7(8)5-17-11(18)9-10(15-6-14-9)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,19)
InChIKeyLMIPBJGNVHPPBV-UHFFFAOYSA-N
MW260.23 g/mol
LogP0.60
Rot. Bonds2

About 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione

1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione (PubChem CID 141079792) has the molecular formula C12H9FN4O2 and a molecular weight of 260.23 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione
PubChem CID141079792
Molecular FormulaC12H9FN4O2
Molecular Weight260.23 g/mol
Exact Mass260.07
IUPAC Name1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc[nH]c2c(=O)n1Cc1ccccc1F
InChIInChI=1S/C12H9FN4O2/c13-8-4-2-1-3-7(8)5-17-11(18)9-10(15-6-14-9)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,19)
InChIKeyLMIPBJGNVHPPBV-UHFFFAOYSA-N
XLogP0.60
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2-fluorophenyl)methyl]-3-methyl-7H-purine-2,6-dione
CID 141307151
1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione
CID 14969717
3-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]propanehydrazide
CID 141079807
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 165435259
2-[(2-ethoxyphenyl)methylamino]-6-[(2-fluorophenyl)methyl]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794160
5-acetyl-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 80642970
6-[(2-fluorophenyl)methyl]-2-[[(2R)-oxolan-2-yl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 97104515
3-[(2-fluorophenyl)methyl]-2,4-dioxo-N-pyrazin-2-yl-1H-pyrimidine-5-carboxamide
CID 121026910
2-(3-aminopropylamino)-9-[(2-fluorophenyl)methyl]-7H-purin-8-one
CID 59705205
1-[(2-fluorophenyl)methyl]pyridin-2-one
CID 664770
1-[(2-fluorophenyl)methyl]-3-hydroxypyridin-2-one
CID 53235463
3-[(2-fluorophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342714

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione (CID 141079792) is 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione is O=c1[nH]c2nc[nH]c2c(=O)n1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is LMIPBJGNVHPPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O2/c13-8-4-2-1-3-7(8)5-17-11(18)9-10(15-6-14-9)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,19).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione?
1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 260.23 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 141079792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).