3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C27H26N6O2 — CID 59484959

IUPAC3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIInChI=1S/C27H26N6O2/c1-32(2)12-5-13-35-24-17-29-27(30-18-24)23-9-4-7-21(15-23)19-33-26(34)11-10-25(31-33)22-8-3-6-20(14-22)16-28/h3-4,6-11,14-15,17-18H,5,12-13,19H2,1-2H3
InChIKeyPPCTYYSLBWDGHQ-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.62
Rot. Bonds9

About 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 59484959) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID59484959
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1
InChIInChI=1S/C27H26N6O2/c1-32(2)12-5-13-35-24-17-29-27(30-18-24)23-9-4-7-21(15-23)19-33-26(34)11-10-25(31-33)22-8-3-6-20(14-22)16-28/h3-4,6-11,14-15,17-18H,5,12-13,19H2,1-2H3
InChIKeyPPCTYYSLBWDGHQ-UHFFFAOYSA-N
XLogP3.62
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.62
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 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 59484959) is 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is CN(C)CCCOc1cnc(-c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)nc1.
What is the InChIKey of 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is PPCTYYSLBWDGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-32(2)12-5-13-35-24-17-29-27(30-18-24)23-9-4-7-21(15-23)19-33-26(34)11-10-25(31-33)22-8-3-6-20(14-22)16-28/h3-4,6-11,14-15,17-18H,5,12-13,19H2,1-2H3.
What are the key properties of 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 466.55 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 59484959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).