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

C22H29N5O4 — CID 57396524

IUPAC4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCCc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOCCOC)n1
InChIInChI=1S/C22H29N5O4/c1-5-20-25-21(27-22(26-20)31-13-12-29-11-10-28-4)24-18-7-6-17(15-23)19(14-18)30-9-8-16(2)3/h6-8,14H,5,9-13H2,1-4H3,(H,24,25,26,27)
InChIKeyXHFIRPCVGHTYAU-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.44
Rot. Bonds13

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

4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 57396524) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.

Molecular Properties

Compound Name4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
PubChem CID57396524
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCCc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCOCCOC)n1
InChIInChI=1S/C22H29N5O4/c1-5-20-25-21(27-22(26-20)31-13-12-29-11-10-28-4)24-18-7-6-17(15-23)19(14-18)30-9-8-16(2)3/h6-8,14H,5,9-13H2,1-4H3,(H,24,25,26,27)
InChIKeyXHFIRPCVGHTYAU-UHFFFAOYSA-N
XLogP3.44
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The IUPAC name of 4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (CID 57396524) is 4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.
What is the SMILES notation for 4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The canonical SMILES for 4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-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(OCCOCCOC)n1.
What is the InChIKey of 4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is XHFIRPCVGHTYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-5-20-25-21(27-22(26-20)31-13-12-29-11-10-28-4)24-18-7-6-17(15-23)19(14-18)30-9-8-16(2)3/h6-8,14H,5,9-13H2,1-4H3,(H,24,25,26,27).
What are the key properties of 4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 427.51 g/mol, XLogP of 3.44, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-6-[2-(2-methoxyethoxy)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 57396524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).