2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

C13H14FN3O2 — CID 112646337

IUPAC2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(Cc2cc(N)cc(F)c2)[nH]c1=O
InChIInChI=1S/C13H14FN3O2/c1-7-8(2)13(19)17(16-12(7)18)6-9-3-10(14)5-11(15)4-9/h3-5H,6,15H2,1-2H3,(H,16,18)
InChIKeyBFMRRRBIBZDDIG-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.92
Rot. Bonds2

About 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (PubChem CID 112646337) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
PubChem CID112646337
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(Cc2cc(N)cc(F)c2)[nH]c1=O
InChIInChI=1S/C13H14FN3O2/c1-7-8(2)13(19)17(16-12(7)18)6-9-3-10(14)5-11(15)4-9/h3-5H,6,15H2,1-2H3,(H,16,18)
InChIKeyBFMRRRBIBZDDIG-UHFFFAOYSA-N
XLogP0.92
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-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

2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione
CID 112646274
4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-2-fluorobenzoic acid
CID 106698847
2-[(2-hydrazinyl-4-pyridinyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 63271650
2-[(5-amino-2-chlorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 55168526
3-[(3-amino-5-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 112646261
3-[(3-amino-5-fluorophenyl)methyl]-5-bromo-6-methylpyrimidin-4-one
CID 112646367
3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 112646342
methyl 4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]benzoate
CID 63271259
4-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3-fluorobenzoic acid
CID 63271695
2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 112646378
2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 63271134
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (CID 112646337) is 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is Cc1c(C)c(=O)n(Cc2cc(N)cc(F)c2)[nH]c1=O.
What is the InChIKey of 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The InChIKey is BFMRRRBIBZDDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-7-8(2)13(19)17(16-12(7)18)6-9-3-10(14)5-11(15)4-9/h3-5H,6,15H2,1-2H3,(H,16,18).
What are the key properties of 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione has a molecular weight of 263.27 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 112646337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).