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

C20H25N7O3 — CID 2913079

IUPAC4-N-ethyl-6-[6-(2-phenoxyethoxy)pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1
InChIInChI=1S/C20H25N7O3/c1-4-21-18-23-19(22-14(2)3)25-20(24-18)30-17-11-10-16(26-27-17)29-13-12-28-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyOPLRPWWZHTYWOT-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.16
Rot. Bonds11

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

4-N-ethyl-6-[6-(2-phenoxyethoxy)pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 2913079) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-N-ethyl-6-[6-(2-phenoxyethoxy)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-phenoxyethoxy)pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID2913079
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name4-N-ethyl-6-[6-(2-phenoxyethoxy)pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1
InChIInChI=1S/C20H25N7O3/c1-4-21-18-23-19(22-14(2)3)25-20(24-18)30-17-11-10-16(26-27-17)29-13-12-28-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3,(H2,21,22,23,24,25)
InChIKeyOPLRPWWZHTYWOT-UHFFFAOYSA-N
XLogP3.16
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.16
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-phenoxyethoxy)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-phenoxyethoxy)pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine (CID 2913079) is 4-N-ethyl-6-[6-(2-phenoxyethoxy)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-phenoxyethoxy)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-phenoxyethoxy)pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is CCNc1nc(NC(C)C)nc(Oc2ccc(OCCOc3ccccc3)nn2)n1.
What is the InChIKey of 4-N-ethyl-6-[6-(2-phenoxyethoxy)pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is OPLRPWWZHTYWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-4-21-18-23-19(22-14(2)3)25-20(24-18)30-17-11-10-16(26-27-17)29-13-12-28-15-8-6-5-7-9-15/h5-11,14H,4,12-13H2,1-3H3,(H2,21,22,23,24,25).
What are the key properties of 4-N-ethyl-6-[6-(2-phenoxyethoxy)pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
4-N-ethyl-6-[6-(2-phenoxyethoxy)pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 411.47 g/mol, XLogP of 3.16, 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-phenoxyethoxy)pyridazin-3-yl]oxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2913079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).