3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one

C25H21F3N4O3 — CID 67341812

IUPAC3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one
SMILESCCOCCOc1cnc(-c2cccc(Cc3n[nH]cc(-c4cc(F)c(F)c(F)c4)c3=O)c2)nc1
InChIInChI=1S/C25H21F3N4O3/c1-2-34-6-7-35-18-12-29-25(30-13-18)16-5-3-4-15(8-16)9-22-24(33)19(14-31-32-22)17-10-20(26)23(28)21(27)11-17/h3-5,8,10-14H,2,6-7,9H2,1H3,(H,31,33)
InChIKeyLYHQCYAREJNQDR-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.32
Rot. Bonds9

About 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one

3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one (PubChem CID 67341812) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one.

Molecular Properties

Compound Name3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one
PubChem CID67341812
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one
SMILESCCOCCOc1cnc(-c2cccc(Cc3n[nH]cc(-c4cc(F)c(F)c(F)c4)c3=O)c2)nc1
InChIInChI=1S/C25H21F3N4O3/c1-2-34-6-7-35-18-12-29-25(30-13-18)16-5-3-4-15(8-16)9-22-24(33)19(14-31-32-22)17-10-20(26)23(28)21(27)11-17/h3-5,8,10-14H,2,6-7,9H2,1H3,(H,31,33)
InChIKeyLYHQCYAREJNQDR-UHFFFAOYSA-N
XLogP4.32
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one 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

5-(3,5-difluorophenyl)-3-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
CID 67321509
5-(3,4-difluorophenyl)-3-[[3-[5-[(3-methyloxetan-3-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-1H-pyridazin-4-one
CID 67321707
2-[3-[[4-(3,5-difluorophenyl)pyridazin-3-yl]methyl]phenyl]-5-ethoxypyrimidine
CID 70922899
2-[3-(chloromethyl)phenyl]-5-ethoxypyrimidine
CID 166876965
3-[[3-[5-[(3S,4S)-4-fluoro-3-hydroxypiperidin-4-yl]pyrimidin-2-yl]phenyl]methyl]-5-(1-methylpyrazol-4-yl)-1H-pyridazin-4-one
CID 67369503
1-(4-bromo-3-fluorophenyl)-3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]pyridazin-4-one
CID 70871371
3-[2-(3-ethylphenyl)pyrimidin-5-yl]oxy-N-methylpropan-1-amine
CID 70876394
4-(5-ethoxypyrimidin-2-yl)-2-fluoroaniline
CID 162439888
3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)pyridazin-4-one
CID 53308178
4-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]-2-fluoro-N-(2-hydroxyethyl)benzamide
CID 70871471
3-[3-[[3-(5-ethoxypyrimidin-2-yl)phenyl]methyl]-4-oxopyridazin-1-yl]benzonitrile
CID 70871526
1-(2-ethoxyethoxy)-3-ethylbenzene
CID 60642871

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one?
The IUPAC name of 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one (CID 67341812) is 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one.
What is the SMILES notation for 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one?
The canonical SMILES for 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one is CCOCCOc1cnc(-c2cccc(Cc3n[nH]cc(-c4cc(F)c(F)c(F)c4)c3=O)c2)nc1.
What is the InChIKey of 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one?
The InChIKey is LYHQCYAREJNQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-2-34-6-7-35-18-12-29-25(30-13-18)16-5-3-4-15(8-16)9-22-24(33)19(14-31-32-22)17-10-20(26)23(28)21(27)11-17/h3-5,8,10-14H,2,6-7,9H2,1H3,(H,31,33).
What are the key properties of 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one?
3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one has a molecular weight of 482.46 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(2-ethoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-5-(3,4,5-trifluorophenyl)-1H-pyridazin-4-one is sourced from PubChem (CID 67341812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).