6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

C24H21F2N5O2 — CID 25174085

IUPAC6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESCNCCOc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C24H21F2N5O2/c1-27-7-8-33-21-13-28-24(29-14-21)17-4-2-3-16(9-17)15-31-23(32)6-5-22(30-31)18-10-19(25)12-20(26)11-18/h2-6,9-14,27H,7-8,15H2,1H3
InChIKeyJRAUNYASGOCOOE-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.29
Rot. Bonds8

About 6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (PubChem CID 25174085) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
PubChem CID25174085
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESCNCCOc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C24H21F2N5O2/c1-27-7-8-33-21-13-28-24(29-14-21)17-4-2-3-16(9-17)15-31-23(32)6-5-22(30-31)18-10-19(25)12-20(26)11-18/h2-6,9-14,27H,7-8,15H2,1H3
InChIKeyJRAUNYASGOCOOE-UHFFFAOYSA-N
XLogP3.29
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (CID 25174085) is 6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is CNCCOc1cnc(-c2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)nc1.
What is the InChIKey of 6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The InChIKey is JRAUNYASGOCOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-27-7-8-33-21-13-28-24(29-14-21)17-4-2-3-16(9-17)15-31-23(32)6-5-22(30-31)18-10-19(25)12-20(26)11-18/h2-6,9-14,27H,7-8,15H2,1H3.
What are the key properties of 6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one has a molecular weight of 449.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-2-[[3-[5-[2-(methylamino)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 25174085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).