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

C20H22N6OS — CID 8970967

IUPAC2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1ccc(Nc2nc(N)nc(CSCC(=O)Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C20H22N6OS/c1-13-6-8-15(9-7-13)23-20-25-17(24-19(21)26-20)11-28-12-18(27)22-16-5-3-4-14(2)10-16/h3-10H,11-12H2,1-2H3,(H,22,27)(H3,21,23,24,25,26)
InChIKeyDVWGBVBSLWFBST-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.69
Rot. Bonds7

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

2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 8970967) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID8970967
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1ccc(Nc2nc(N)nc(CSCC(=O)Nc3cccc(C)c3)n2)cc1
InChIInChI=1S/C20H22N6OS/c1-13-6-8-15(9-7-13)23-20-25-17(24-19(21)26-20)11-28-12-18(27)22-16-5-3-4-14(2)10-16/h3-10H,11-12H2,1-2H3,(H,22,27)(H3,21,23,24,25,26)
InChIKeyDVWGBVBSLWFBST-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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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-(4-propan-2-ylphenyl)acetamide
CID 8970959
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-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 8970382
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 21371554
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-methyl-N-phenylacetamide
CID 8970181
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8970939
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
2-[(2-bromo-4,5-dimethoxyphenyl)methylsulfanyl]-N-(3-methylphenyl)acetamide
CID 8970699

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide (CID 8970967) is 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide is Cc1ccc(Nc2nc(N)nc(CSCC(=O)Nc3cccc(C)c3)n2)cc1.
What is the InChIKey of 2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is DVWGBVBSLWFBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-13-6-8-15(9-7-13)23-20-25-17(24-19(21)26-20)11-28-12-18(27)22-16-5-3-4-14(2)10-16/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-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide?
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-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-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 8970967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).