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

C22H26N6OS — CID 8970959

IUPAC2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1ccc(Nc2nc(N)nc(CSCC(=O)Nc3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C22H26N6OS/c1-14(2)16-6-10-17(11-7-16)24-20(29)13-30-12-19-26-21(23)28-22(27-19)25-18-8-4-15(3)5-9-18/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyAZEPJFGNSVTBRW-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.50
Rot. Bonds8

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

2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 8970959) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID8970959
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCc1ccc(Nc2nc(N)nc(CSCC(=O)Nc3ccc(C(C)C)cc3)n2)cc1
InChIInChI=1S/C22H26N6OS/c1-14(2)16-6-10-17(11-7-16)24-20(29)13-30-12-19-26-21(23)28-22(27-19)25-18-8-4-15(3)5-9-18/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyAZEPJFGNSVTBRW-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide
CID 156597893
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970967
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide
CID 51586421
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 26634960
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 8970304
2-[(3-methylquinoxalin-2-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 2079358
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8970939
2-[(2-methylphenyl)methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 875299
2-N-(4-methylphenyl)-6-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 8025742
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
CID 8970181

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 8970959) is 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide is Cc1ccc(Nc2nc(N)nc(CSCC(=O)Nc3ccc(C(C)C)cc3)n2)cc1.
What is the InChIKey of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is AZEPJFGNSVTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-14(2)16-6-10-17(11-7-16)24-20(29)13-30-12-19-26-21(23)28-22(27-19)25-18-8-4-15(3)5-9-18/h4-11,14H,12-13H2,1-3H3,(H,24,29)(H3,23,25,26,27,28).
What are the key properties of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 422.56 g/mol, XLogP of 4.50, 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-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 8970959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).