N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide

C21H22N6O — CID 53363026

IUPACN-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C21H22N6O/c1-15(28)26(2)19-9-5-8-18(12-19)24-20-22-14-23-21(25-20)27-11-10-16-6-3-4-7-17(16)13-27/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,23,24,25)
InChIKeyIFGPSBNNXHIVBK-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.16
Rot. Bonds4

About N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide

N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide (PubChem CID 53363026) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide
PubChem CID53363026
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC NameN-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1
InChIInChI=1S/C21H22N6O/c1-15(28)26(2)19-9-5-8-18(12-19)24-20-22-14-23-21(25-20)27-11-10-16-6-3-4-7-17(16)13-27/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,23,24,25)
InChIKeyIFGPSBNNXHIVBK-UHFFFAOYSA-N
XLogP3.16
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide?
The IUPAC name of N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide (CID 53363026) is N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide is CC(=O)N(C)c1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1.
What is the InChIKey of N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide?
The InChIKey is IFGPSBNNXHIVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-15(28)26(2)19-9-5-8-18(12-19)24-20-22-14-23-21(25-20)27-11-10-16-6-3-4-7-17(16)13-27/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,23,24,25).
What are the key properties of N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide?
N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide has a molecular weight of 374.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 53363026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).