N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide

C21H21BrN6O — CID 68565985

IUPACN-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cc1C
InChIInChI=1S/C21H21BrN6O/c1-13-9-18(5-6-19(13)25-14(2)29)26-20-23-12-24-21(27-20)28-8-7-15-10-17(22)4-3-16(15)11-28/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,29)(H,23,24,26,27)
InChIKeyLFFMMMXSHUBYAT-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.21
Rot. Bonds4

About N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide

N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (PubChem CID 68565985) has the molecular formula C21H21BrN6O and a molecular weight of 453.34 g/mol. Its IUPAC name is N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
PubChem CID68565985
Molecular FormulaC21H21BrN6O
Molecular Weight453.34 g/mol
Exact Mass452.10
IUPAC NameN-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cc1C
InChIInChI=1S/C21H21BrN6O/c1-13-9-18(5-6-19(13)25-14(2)29)26-20-23-12-24-21(27-20)28-8-7-15-10-17(22)4-3-16(15)11-28/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,29)(H,23,24,26,27)
InChIKeyLFFMMMXSHUBYAT-UHFFFAOYSA-N
XLogP4.21
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide with MolForge

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Related Compounds

N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68564241
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methylsulfonylacetamide
CID 45138543
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]cyclopropanecarboxamide
CID 45138398
N-[3-[[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68562690
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 53362973
N-[3-[[4-(6-acetyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
CID 68564078
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-thiophen-2-ylacetamide
CID 68561763
(2R)-N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-5-oxopyrrolidine-2-carboxamide
CID 68566698
N-[3-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide
CID 68563823
N-[3-[[4-[6-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 154065932
N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68566944
2-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 45138093

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The IUPAC name of N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (CID 68565985) is N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(N3CCc4cc(Br)ccc4C3)n2)cc1C.
What is the InChIKey of N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is LFFMMMXSHUBYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O/c1-13-9-18(5-6-19(13)25-14(2)29)26-20-23-12-24-21(27-20)28-8-7-15-10-17(22)4-3-16(15)11-28/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,25,29)(H,23,24,26,27).
What are the key properties of N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide has a molecular weight of 453.34 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 68565985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).