2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one

C26H26FN5O2 — CID 68506553

IUPAC2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C26H26FN5O2/c1-31(2)12-5-13-34-23-16-28-26(29-17-23)21-8-3-6-19(14-21)18-32-25(33)11-10-24(30-32)20-7-4-9-22(27)15-20/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
InChIKeyDNECYDMFUWXITK-UHFFFAOYSA-N
MW459.53 g/mol
LogP3.89
Rot. Bonds9

About 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one

2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one (PubChem CID 68506553) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one
PubChem CID68506553
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(F)c4)ccc3=O)c2)nc1
InChIInChI=1S/C26H26FN5O2/c1-31(2)12-5-13-34-23-16-28-26(29-17-23)21-8-3-6-19(14-21)18-32-25(33)11-10-24(30-32)20-7-4-9-22(27)15-20/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
InChIKeyDNECYDMFUWXITK-UHFFFAOYSA-N
XLogP3.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
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 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one?
The IUPAC name of 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one (CID 68506553) is 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one is CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(F)c4)ccc3=O)c2)nc1.
What is the InChIKey of 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one?
The InChIKey is DNECYDMFUWXITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-31(2)12-5-13-34-23-16-28-26(29-17-23)21-8-3-6-19(14-21)18-32-25(33)11-10-24(30-32)20-7-4-9-22(27)15-20/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3.
What are the key properties of 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one?
2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one has a molecular weight of 459.53 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 68506553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).