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

C27H28N6OS — CID 21371621

IUPAC2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C27H28N6OS/c1-17-5-10-21(11-6-17)29-25-31-26(30-22-12-7-18(2)8-13-22)33-27(32-25)35-16-24(34)28-23-14-9-19(3)20(4)15-23/h5-15H,16H2,1-4H3,(H,28,34)(H2,29,30,31,32,33)
InChIKeyYKYXQNGHLATKPY-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-(3,4-dimethylphenyl)acetamide

2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 21371621) 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-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID21371621
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-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C27H28N6OS/c1-17-5-10-21(11-6-17)29-25-31-26(30-22-12-7-18(2)8-13-22)33-27(32-25)35-16-24(34)28-23-14-9-19(3)20(4)15-23/h5-15H,16H2,1-4H3,(H,28,34)(H2,29,30,31,32,33)
InChIKeyYKYXQNGHLATKPY-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

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

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Related Compounds

N-(3,4-dimethylphenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 1242723
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 21371554
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
N-(5-chloro-2-methylphenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 21371571
2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 21371638
N-(3,4-dimethylphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 16899482
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3765068
2-[4-[bis(prop-2-enyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42764716
N-(3-amino-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 62305813
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 126389565
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3344559

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 21371621) is 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1.
What is the InChIKey of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is YKYXQNGHLATKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-17-5-10-21(11-6-17)29-25-31-26(30-22-12-7-18(2)8-13-22)33-27(32-25)35-16-24(34)28-23-14-9-19(3)20(4)15-23/h5-15H,16H2,1-4H3,(H,28,34)(H2,29,30,31,32,33).
What are the key properties of 2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?
2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 21371621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).