7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione

C13H12ClFN6O2 — CID 53275887

IUPAC7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN)n2Cc1c(F)cccc1Cl
InChIInChI=1S/C13H12ClFN6O2/c1-20-10-9(11(22)18-13(20)23)21(12(17-10)19-16)5-6-7(14)3-2-4-8(6)15/h2-4H,5,16H2,1H3,(H,17,19)(H,18,22,23)
InChIKeyYOQFIYSIXFQUMJ-UHFFFAOYSA-N
MW338.73 g/mol
LogP0.55
Rot. Bonds3

About 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione

7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione (PubChem CID 53275887) has the molecular formula C13H12ClFN6O2 and a molecular weight of 338.73 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione
PubChem CID53275887
Molecular FormulaC13H12ClFN6O2
Molecular Weight338.73 g/mol
Exact Mass338.07
IUPAC Name7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NN)n2Cc1c(F)cccc1Cl
InChIInChI=1S/C13H12ClFN6O2/c1-20-10-9(11(22)18-13(20)23)21(12(17-10)19-16)5-6-7(14)3-2-4-8(6)15/h2-4H,5,16H2,1H3,(H,17,19)(H,18,22,23)
InChIKeyYOQFIYSIXFQUMJ-UHFFFAOYSA-N
XLogP0.55
TPSA110.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.73
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-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

7-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 44898743
7-[(2-chloro-6-fluorophenyl)methyl]-8-[(dipropylamino)methyl]-3-methylpurine-2,6-dione
CID 7137168
7-[(2-chloro-6-fluorophenyl)methyl]-8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methylpurine-2,6-dione
CID 29035256
8-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-7-[(4-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4552354
7-(3-chlorobut-2-enyl)-8-hydrazinyl-3-methylpurine-2,6-dione
CID 819226
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-hexyl-3-methylpurine-2,6-dione
CID 16626950
8-[(2-chloro-6-fluorophenyl)methylsulfanyl]-7-dodecyl-3-methylpurine-2,6-dione
CID 3699835
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylamino)purine-2,6-dione
CID 3582059
8-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 6027536
8-hydrazinyl-3-methyl-7-prop-2-enylpurine-2,6-dione
CID 823143
8-hydrazinyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123512
7-[(2-chlorophenyl)methyl]-8-(2-hydroxyethylamino)-3-methylpurine-2,6-dione
CID 18523857

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione (CID 53275887) is 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2Cc1c(F)cccc1Cl.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione?
The InChIKey is YOQFIYSIXFQUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN6O2/c1-20-10-9(11(22)18-13(20)23)21(12(17-10)19-16)5-6-7(14)3-2-4-8(6)15/h2-4H,5,16H2,1H3,(H,17,19)(H,18,22,23).
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione?
7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione has a molecular weight of 338.73 g/mol, XLogP of 0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methyl]-8-hydrazinyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 53275887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).