2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C21H26N6OS — CID 2079375

IUPAC2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCCc1ccccc1Nc1nc(N)nc(CSCC(=O)c2cc(C)n(C)c2C)n1
InChIInChI=1S/C21H26N6OS/c1-5-15-8-6-7-9-17(15)23-21-25-19(24-20(22)26-21)12-29-11-18(28)16-10-13(2)27(4)14(16)3/h6-10H,5,11-12H2,1-4H3,(H3,22,23,24,25,26)
InChIKeyDROCWLIKRIOXJZ-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.83
Rot. Bonds8

About 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 2079375) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID2079375
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCCc1ccccc1Nc1nc(N)nc(CSCC(=O)c2cc(C)n(C)c2C)n1
InChIInChI=1S/C21H26N6OS/c1-5-15-8-6-7-9-17(15)23-21-25-19(24-20(22)26-21)12-29-11-18(28)16-10-13(2)27(4)14(16)3/h6-10H,5,11-12H2,1-4H3,(H3,22,23,24,25,26)
InChIKeyDROCWLIKRIOXJZ-UHFFFAOYSA-N
XLogP3.83
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2081628
2-[(4-Methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2084345
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
CID 2482173
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 2627344
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 7145858
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 2627276
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2627357
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2641426
2-[1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanylethyl]-3H-quinazolin-4-one
CID 135415483
1-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 2100427
1-[1-[2-(Cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]ethanone
CID 8006364
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 2091227

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 2079375) is 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is CCc1ccccc1Nc1nc(N)nc(CSCC(=O)c2cc(C)n(C)c2C)n1.
What is the InChIKey of 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is DROCWLIKRIOXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-5-15-8-6-7-9-17(15)23-21-25-19(24-20(22)26-21)12-29-11-18(28)16-10-13(2)27(4)14(16)3/h6-10H,5,11-12H2,1-4H3,(H3,22,23,24,25,26).
What are the key properties of 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 410.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 2079375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).