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

C22H26N6OS — CID 2079382

IUPAC2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCCc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C22H26N6OS/c1-4-16-7-5-6-8-18(16)25-22-27-19(26-21(23)28-22)12-30-13-20(29)24-17-10-9-14(2)15(3)11-17/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyWLIQHIXECLOUBR-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.25
Rot. Bonds8

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

2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 2079382) 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-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID2079382
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-(3,4-dimethylphenyl)acetamide
SMILESCCc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2ccc(C)c(C)c2)n1
InChIInChI=1S/C22H26N6OS/c1-4-16-7-5-6-8-18(16)25-22-27-19(26-21(23)28-22)12-30-13-20(29)24-17-10-9-14(2)15(3)11-17/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyWLIQHIXECLOUBR-UHFFFAOYSA-N
XLogP4.25
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.25
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-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 2079382) is 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide is CCc1ccccc1Nc1nc(N)nc(CSCC(=O)Nc2ccc(C)c(C)c2)n1.
What is the InChIKey of 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is WLIQHIXECLOUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-4-16-7-5-6-8-18(16)25-22-27-19(26-21(23)28-22)12-30-13-20(29)24-17-10-9-14(2)15(3)11-17/h5-11H,4,12-13H2,1-3H3,(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-(3,4-dimethylphenyl)acetamide?
2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 422.56 g/mol, XLogP of 4.25, 8 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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 2079382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).