2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide

C22H26N6OS — CID 2118638

IUPAC2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSCc2nc(N)nc(Nc3ccccc3CC)n2)cc1
InChIInChI=1S/C22H26N6OS/c1-3-15-9-11-17(12-10-15)24-20(29)14-30-13-19-26-21(23)28-22(27-19)25-18-8-6-5-7-16(18)4-2/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyVYHZWHONDVFBCD-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.19
Rot. Bonds9

About 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide

2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 2118638) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID2118638
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSCc2nc(N)nc(Nc3ccccc3CC)n2)cc1
InChIInChI=1S/C22H26N6OS/c1-3-15-9-11-17(12-10-15)24-20(29)14-30-13-19-26-21(23)28-22(27-19)25-18-8-6-5-7-16(18)4-2/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyVYHZWHONDVFBCD-UHFFFAOYSA-N
XLogP4.19
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide (CID 2118638) is 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSCc2nc(N)nc(Nc3ccccc3CC)n2)cc1.
What is the InChIKey of 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide?
The InChIKey is VYHZWHONDVFBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-3-15-9-11-17(12-10-15)24-20(29)14-30-13-19-26-21(23)28-22(27-19)25-18-8-6-5-7-16(18)4-2/h5-12H,3-4,13-14H2,1-2H3,(H,24,29)(H3,23,25,26,27,28).
What are the key properties of 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide?
2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 422.56 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 2118638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).