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

C21H27N7O3 — CID 2915896

IUPAC4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccc(C)cc3)nn2)n1
InChIInChI=1S/C21H27N7O3/c1-5-22-19-24-20(23-14(2)3)26-21(25-19)31-18-11-10-17(27-28-18)30-13-12-29-16-8-6-15(4)7-9-16/h6-11,14H,5,12-13H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyNIVQIFPVCXLFGE-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.47
Rot. Bonds11

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

4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 2915896) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID2915896
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccc(C)cc3)nn2)n1
InChIInChI=1S/C21H27N7O3/c1-5-22-19-24-20(23-14(2)3)26-21(25-19)31-18-11-10-17(27-28-18)30-13-12-29-16-8-6-15(4)7-9-16/h6-11,14H,5,12-13H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyNIVQIFPVCXLFGE-UHFFFAOYSA-N
XLogP3.47
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.47
H-Bond Donors ≤ 52
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-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (CID 2915896) is 4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is CCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccc(C)cc3)nn2)n1.
What is the InChIKey of 4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is NIVQIFPVCXLFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-5-22-19-24-20(23-14(2)3)26-21(25-19)31-18-11-10-17(27-28-18)30-13-12-29-16-8-6-15(4)7-9-16/h6-11,14H,5,12-13H2,1-4H3,(H2,22,23,24,25,26).
What are the key properties of 4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 425.49 g/mol, XLogP of 3.47, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-[6-[2-(4-methylphenoxy)ethoxy]pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2915896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).