4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine

C20H25N7O3 — CID 2938024

IUPAC4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Oc2ccc(OCCOc3ccccc3C)nn2)nc(N(C)C)n1
InChIInChI=1S/C20H25N7O3/c1-5-21-18-22-19(27(3)4)24-20(23-18)30-17-11-10-16(25-26-17)29-13-12-28-15-9-7-6-8-14(15)2/h6-11H,5,12-13H2,1-4H3,(H,21,22,23,24)
InChIKeyLIXSHVFBJACTOL-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.72
Rot. Bonds10

About 4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine

4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine (PubChem CID 2938024) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine
PubChem CID2938024
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(Oc2ccc(OCCOc3ccccc3C)nn2)nc(N(C)C)n1
InChIInChI=1S/C20H25N7O3/c1-5-21-18-22-19(27(3)4)24-20(23-18)30-17-11-10-16(25-26-17)29-13-12-28-15-9-7-6-8-14(15)2/h6-11H,5,12-13H2,1-4H3,(H,21,22,23,24)
InChIKeyLIXSHVFBJACTOL-UHFFFAOYSA-N
XLogP2.72
TPSA107.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine (CID 2938024) is 4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine is CCNc1nc(Oc2ccc(OCCOc3ccccc3C)nn2)nc(N(C)C)n1.
What is the InChIKey of 4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine?
The InChIKey is LIXSHVFBJACTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-5-21-18-22-19(27(3)4)24-20(23-18)30-17-11-10-16(25-26-17)29-13-12-28-15-9-7-6-8-14(15)2/h6-11H,5,12-13H2,1-4H3,(H,21,22,23,24).
What are the key properties of 4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine?
4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine has a molecular weight of 411.47 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N,2-N-dimethyl-6-[6-[2-(2-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2938024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).