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

C22H23N7O4 — CID 71268425

IUPAC[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N,N-dimethylcarbamate
SMILESCOCCOc1cnc(-c2cccc(Cc3nnc4ccc(OC(=O)N(C)C)nn34)c2)nc1
InChIInChI=1S/C22H23N7O4/c1-28(2)22(30)33-20-8-7-18-25-26-19(29(18)27-20)12-15-5-4-6-16(11-15)21-23-13-17(14-24-21)32-10-9-31-3/h4-8,11,13-14H,9-10,12H2,1-3H3
InChIKeyNUFVOWRLVPNPAG-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.26
Rot. Bonds8

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

[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N,N-dimethylcarbamate (PubChem CID 71268425) has the molecular formula C22H23N7O4 and a molecular weight of 449.47 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,N-dimethylcarbamate.

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,N-dimethylcarbamate
PubChem CID71268425
Molecular FormulaC22H23N7O4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N,N-dimethylcarbamate
SMILESCOCCOc1cnc(-c2cccc(Cc3nnc4ccc(OC(=O)N(C)C)nn34)c2)nc1
InChIInChI=1S/C22H23N7O4/c1-28(2)22(30)33-20-8-7-18-25-26-19(29(18)27-20)12-15-5-4-6-16(11-15)21-23-13-17(14-24-21)32-10-9-31-3/h4-8,11,13-14H,9-10,12H2,1-3H3
InChIKeyNUFVOWRLVPNPAG-UHFFFAOYSA-N
XLogP2.26
TPSA116.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N,N-dimethylcarbamate?
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,N-dimethylcarbamate (CID 71268425) is [3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N,N-dimethylcarbamate.
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,N-dimethylcarbamate?
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,N-dimethylcarbamate is COCCOc1cnc(-c2cccc(Cc3nnc4ccc(OC(=O)N(C)C)nn34)c2)nc1.
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,N-dimethylcarbamate?
The InChIKey is NUFVOWRLVPNPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4/c1-28(2)22(30)33-20-8-7-18-25-26-19(29(18)27-20)12-15-5-4-6-16(11-15)21-23-13-17(14-24-21)32-10-9-31-3/h4-8,11,13-14H,9-10,12H2,1-3H3.
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,N-dimethylcarbamate?
[3-[[3-[5-(2-methoxyethoxy)pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] N,N-dimethylcarbamate has a molecular weight of 449.47 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 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,N-dimethylcarbamate is sourced from PubChem (CID 71268425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).