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

C20H22N6OS — CID 2079368

IUPAC2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSCc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C20H22N6OS/c1-13-7-3-5-9-15(13)22-18(27)12-28-11-17-24-19(21)26-20(25-17)23-16-10-6-4-8-14(16)2/h3-10H,11-12H2,1-2H3,(H,22,27)(H3,21,23,24,25,26)
InChIKeyBCYDLVQGCNQEHP-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.69
Rot. Bonds7

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

2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 2079368) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID2079368
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)CSCc1nc(N)nc(Nc2ccccc2C)n1
InChIInChI=1S/C20H22N6OS/c1-13-7-3-5-9-15(13)22-18(27)12-28-11-17-24-19(21)26-20(25-17)23-16-10-6-4-8-14(16)2/h3-10H,11-12H2,1-2H3,(H,22,27)(H3,21,23,24,25,26)
InChIKeyBCYDLVQGCNQEHP-UHFFFAOYSA-N
XLogP3.69
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.69
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-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide (CID 2079368) is 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CSCc1nc(N)nc(Nc2ccccc2C)n1.
What is the InChIKey of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is BCYDLVQGCNQEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-13-7-3-5-9-15(13)22-18(27)12-28-11-17-24-19(21)26-20(25-17)23-16-10-6-4-8-14(16)2/h3-10H,11-12H2,1-2H3,(H,22,27)(H3,21,23,24,25,26).
What are the key properties of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide?
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 394.50 g/mol, XLogP of 3.69, 7 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-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 2079368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).