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

C25H21F3N4O3 — CID 53307948

IUPAC3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one
SMILESCC(C)(O)COc1cnc(-c2cccc(Cc3nn(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C25H21F3N4O3/c1-25(2,34)14-35-18-12-29-24(30-13-18)16-5-3-4-15(8-16)9-21-22(33)6-7-32(31-21)17-10-19(26)23(28)20(27)11-17/h3-8,10-13,34H,9,14H2,1-2H3
InChIKeyNEWFNEQXJSNYOH-UHFFFAOYSA-N
MW482.46 g/mol
LogP3.85
Rot. Bonds7

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

3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one (PubChem CID 53307948) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one
PubChem CID53307948
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one
SMILESCC(C)(O)COc1cnc(-c2cccc(Cc3nn(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C25H21F3N4O3/c1-25(2,34)14-35-18-12-29-24(30-13-18)16-5-3-4-15(8-16)9-21-22(33)6-7-32(31-21)17-10-19(26)23(28)20(27)11-17/h3-8,10-13,34H,9,14H2,1-2H3
InChIKeyNEWFNEQXJSNYOH-UHFFFAOYSA-N
XLogP3.85
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one?
The IUPAC name of 3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one (CID 53307948) is 3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one.
What is the SMILES notation for 3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one?
The canonical SMILES for 3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one is CC(C)(O)COc1cnc(-c2cccc(Cc3nn(-c4cc(F)c(F)c(F)c4)ccc3=O)c2)nc1.
What is the InChIKey of 3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one?
The InChIKey is NEWFNEQXJSNYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-25(2,34)14-35-18-12-29-24(30-13-18)16-5-3-4-15(8-16)9-21-22(33)6-7-32(31-21)17-10-19(26)23(28)20(27)11-17/h3-8,10-13,34H,9,14H2,1-2H3.
What are the key properties of 3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one?
3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one has a molecular weight of 482.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(2-hydroxy-2-methylpropoxy)pyrimidin-2-yl]phenyl]methyl]-1-(3,4,5-trifluorophenyl)pyridazin-4-one is sourced from PubChem (CID 53307948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).