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

C20H21FN6OS — CID 26634960

IUPAC2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H21FN6OS/c1-13-2-4-14(5-3-13)10-23-18(28)12-29-11-17-25-19(22)27-20(26-17)24-16-8-6-15(21)7-9-16/h2-9H,10-12H2,1H3,(H,23,28)(H3,22,24,25,26,27)
InChIKeyVOYOCHGDQQGWRJ-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.19
Rot. Bonds8

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

2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 26634960) has the molecular formula C20H21FN6OS and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID26634960
Molecular FormulaC20H21FN6OS
Molecular Weight412.49 g/mol
Exact Mass412.15
IUPAC Name2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C20H21FN6OS/c1-13-2-4-14(5-3-13)10-23-18(28)12-29-11-17-25-19(22)27-20(26-17)24-16-8-6-15(21)7-9-16/h2-9H,10-12H2,1H3,(H,23,28)(H3,22,24,25,26,27)
InChIKeyVOYOCHGDQQGWRJ-UHFFFAOYSA-N
XLogP3.19
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide with MolForge

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Related Compounds

2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]acetohydrazide
CID 156597893
2-[(4-fluorophenyl)methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 3324372
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-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-[(3-methoxyphenyl)methyl]acetamide
CID 8970382
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 32965752
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-N-(4-bromophenyl)acetamide
CID 51586421
6-ethyl-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 142393995
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylphenoxy)propanoate
CID 55445003
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 8970939
2-N-(4-fluorophenyl)-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 35502155
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 5-methylfuran-2-carboxylate
CID 17420405

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 26634960) is 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSCc2nc(N)nc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is VOYOCHGDQQGWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6OS/c1-13-2-4-14(5-3-13)10-23-18(28)12-29-11-17-25-19(22)27-20(26-17)24-16-8-6-15(21)7-9-16/h2-9H,10-12H2,1H3,(H,23,28)(H3,22,24,25,26,27).
What are the key properties of 2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.19, 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-fluoroanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 26634960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).