[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate

C23H25N7O4 — CID 67415754

IUPAC[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate
SMILESCCCNC(=O)Oc1ccc2nnc(Cc3cccc(-c4ncc(OCCOC)cn4)c3)n2n1
InChIInChI=1S/C23H25N7O4/c1-3-9-24-23(31)34-21-8-7-19-27-28-20(30(19)29-21)13-16-5-4-6-17(12-16)22-25-14-18(15-26-22)33-11-10-32-2/h4-8,12,14-15H,3,9-11,13H2,1-2H3,(H,24,31)
InChIKeyUQIQCPAULPJYLP-UHFFFAOYSA-N
MW463.50 g/mol
LogP2.70
Rot. Bonds10

About [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate

[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate (PubChem CID 67415754) has the molecular formula C23H25N7O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate.

Molecular Properties

Compound Name[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate
PubChem CID67415754
Molecular FormulaC23H25N7O4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate
SMILESCCCNC(=O)Oc1ccc2nnc(Cc3cccc(-c4ncc(OCCOC)cn4)c3)n2n1
InChIInChI=1S/C23H25N7O4/c1-3-9-24-23(31)34-21-8-7-19-27-28-20(30(19)29-21)13-16-5-4-6-17(12-16)22-25-14-18(15-26-22)33-11-10-32-2/h4-8,12,14-15H,3,9-11,13H2,1-2H3,(H,24,31)
InChIKeyUQIQCPAULPJYLP-UHFFFAOYSA-N
XLogP2.70
TPSA125.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N,N-dimethylcarbamate
CID 71268425
3-[[3-(5-iodopyrimidin-2-yl)phenyl]methyl]-6-methoxy-[1,2,4]triazolo[4,3-b]pyridazine
CID 58477191
3-[[3-(5-bromopyrimidin-2-yl)phenyl]methyl]-6-phenoxy-[1,2,4]triazolo[4,3-b]pyridazine
CID 46831775
3-[[3-[5-(3-methoxypropoxy)pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxamide
CID 58477173
3-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-N-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 46833194
3-[[3-[5-[1-imino-3-(2-methoxyethylimino)propan-2-yl]pyrimidin-2-yl]phenyl]methyl]-N,N-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 91091904
6-methyl-3-[[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 44555060
3-[2-(3-ethylphenyl)pyrimidin-5-yl]oxy-N-methylpropan-1-amine
CID 70876394
4-methoxy-N-[2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]ethyl]benzamide
CID 25283344
N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121057923
N-[2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]-4-methoxybenzamide
CID 42109300
2-[2-[3-[(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]phenyl]pyrimidin-5-yl]-N'-(2-pyrrolidin-1-ylethyl)propane-1,3-diimine
CID 90715547

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate?
The IUPAC name of [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate (CID 67415754) is [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate.
What is the SMILES notation for [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate?
The canonical SMILES for [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate is CCCNC(=O)Oc1ccc2nnc(Cc3cccc(-c4ncc(OCCOC)cn4)c3)n2n1.
What is the InChIKey of [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate?
The InChIKey is UQIQCPAULPJYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O4/c1-3-9-24-23(31)34-21-8-7-19-27-28-20(30(19)29-21)13-16-5-4-6-17(12-16)22-25-14-18(15-26-22)33-11-10-32-2/h4-8,12,14-15H,3,9-11,13H2,1-2H3,(H,24,31).
What are the key properties of [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate?
[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate has a molecular weight of 463.50 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N-propylcarbamate is sourced from PubChem (CID 67415754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).