2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

C27H28N6OS — CID 21371599

IUPAC2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCC(=O)Nc3cccc(C)c3C)n2)cc1
InChIInChI=1S/C27H28N6OS/c1-17-8-12-21(13-9-17)28-25-31-26(29-22-14-10-18(2)11-15-22)33-27(32-25)35-16-24(34)30-23-7-5-6-19(3)20(23)4/h5-15H,16H2,1-4H3,(H,30,34)(H2,28,29,31,32,33)
InChIKeyCPWFMRDXXUKUSP-UHFFFAOYSA-N
MW484.63 g/mol
LogP6.32
Rot. Bonds8

About 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide

2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 21371599) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID21371599
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC Name2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCC(=O)Nc3cccc(C)c3C)n2)cc1
InChIInChI=1S/C27H28N6OS/c1-17-8-12-21(13-9-17)28-25-31-26(29-22-14-10-18(2)11-15-22)33-27(32-25)35-16-24(34)30-23-7-5-6-19(3)20(23)4/h5-15H,16H2,1-4H3,(H,30,34)(H2,28,29,31,32,33)
InChIKeyCPWFMRDXXUKUSP-UHFFFAOYSA-N
XLogP6.32
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide (CID 21371599) is 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCC(=O)Nc3cccc(C)c3C)n2)cc1.
What is the InChIKey of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is CPWFMRDXXUKUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-17-8-12-21(13-9-17)28-25-31-26(29-22-14-10-18(2)11-15-22)33-27(32-25)35-16-24(34)30-23-7-5-6-19(3)20(23)4/h5-15H,16H2,1-4H3,(H,30,34)(H2,28,29,31,32,33).
What are the key properties of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide?
2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 484.63 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 21371599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).