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

C25H26N6O2 — CID 68508446

IUPAC2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccnc4)ccc3=O)c2)nc1
InChIInChI=1S/C25H26N6O2/c1-30(2)12-5-13-33-22-16-27-25(28-17-22)20-7-3-6-19(14-20)18-31-24(32)10-9-23(29-31)21-8-4-11-26-15-21/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
InChIKeyUTRKTKXZUOHEGE-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.14
Rot. Bonds9

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

2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one (PubChem CID 68508446) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one
PubChem CID68508446
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccnc4)ccc3=O)c2)nc1
InChIInChI=1S/C25H26N6O2/c1-30(2)12-5-13-33-22-16-27-25(28-17-22)20-7-3-6-19(14-20)18-31-24(32)10-9-23(29-31)21-8-4-11-26-15-21/h3-4,6-11,14-17H,5,12-13,18H2,1-2H3
InChIKeyUTRKTKXZUOHEGE-UHFFFAOYSA-N
XLogP3.14
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-pyridin-3-ylpyridazin-3-one?
The IUPAC name of 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one (CID 68508446) is 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one.
What is the SMILES notation for 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one?
The canonical SMILES for 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one is CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccnc4)ccc3=O)c2)nc1.
What is the InChIKey of 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one?
The InChIKey is UTRKTKXZUOHEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-30(2)12-5-13-33-22-16-27-25(28-17-22)20-7-3-6-19(14-20)18-31-24(32)10-9-23(29-31)21-8-4-11-26-15-21/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-pyridin-3-ylpyridazin-3-one?
2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one has a molecular weight of 442.52 g/mol, XLogP of 3.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-pyridin-3-ylpyridazin-3-one is sourced from PubChem (CID 68508446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).