N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide

C21H21BrN6O — CID 68564241

IUPACN-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccc(Br)cc4C3)n2)c1C
InChIInChI=1S/C21H21BrN6O/c1-13-18(25-14(2)29)4-3-5-19(13)26-20-23-12-24-21(27-20)28-9-8-15-6-7-17(22)10-16(15)11-28/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,29)(H,23,24,26,27)
InChIKeyMWSITEZZFXYKRH-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.21
Rot. Bonds4

About N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide

N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (PubChem CID 68564241) has the molecular formula C21H21BrN6O and a molecular weight of 453.34 g/mol. Its IUPAC name is N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
PubChem CID68564241
Molecular FormulaC21H21BrN6O
Molecular Weight453.34 g/mol
Exact Mass452.10
IUPAC NameN-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccc(Br)cc4C3)n2)c1C
InChIInChI=1S/C21H21BrN6O/c1-13-18(25-14(2)29)4-3-5-19(13)26-20-23-12-24-21(27-20)28-9-8-15-6-7-17(22)10-16(15)11-28/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,29)(H,23,24,26,27)
InChIKeyMWSITEZZFXYKRH-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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The IUPAC name of N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide (CID 68564241) is N-[3-[[4-(7-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-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The canonical SMILES for N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccc(Br)cc4C3)n2)c1C.
What is the InChIKey of N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is MWSITEZZFXYKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O/c1-13-18(25-14(2)29)4-3-5-19(13)26-20-23-12-24-21(27-20)28-9-8-15-6-7-17(22)10-16(15)11-28/h3-7,10,12H,8-9,11H2,1-2H3,(H,25,29)(H,23,24,26,27).
What are the key properties of N-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide?
N-[3-[[4-(7-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-[3-[[4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 68564241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).