4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile

C20H25N5O3 — CID 57401759

IUPAC4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCCc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOC)n1
InChIInChI=1S/C20H25N5O3/c1-5-18-23-19(25-20(24-18)28-11-10-26-4)22-16-7-6-15(13-21)17(12-16)27-9-8-14(2)3/h6-8,12H,5,9-11H2,1-4H3,(H,22,23,24,25)
InChIKeyPLHGHBBCPPRTHY-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.42
Rot. Bonds10

About 4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile

4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 57401759) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.

Molecular Properties

Compound Name4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
PubChem CID57401759
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCCc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOC)n1
InChIInChI=1S/C20H25N5O3/c1-5-18-23-19(25-20(24-18)28-11-10-26-4)22-16-7-6-15(13-21)17(12-16)27-9-8-14(2)3/h6-8,12H,5,9-11H2,1-4H3,(H,22,23,24,25)
InChIKeyPLHGHBBCPPRTHY-UHFFFAOYSA-N
XLogP3.42
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The IUPAC name of 4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (CID 57401759) is 4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.
What is the SMILES notation for 4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The canonical SMILES for 4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is CCc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOC)n1.
What is the InChIKey of 4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is PLHGHBBCPPRTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-5-18-23-19(25-20(24-18)28-11-10-26-4)22-16-7-6-15(13-21)17(12-16)27-9-8-14(2)3/h6-8,12H,5,9-11H2,1-4H3,(H,22,23,24,25).
What are the key properties of 4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 383.45 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-6-(2-methoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 57401759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).