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

C20H19ClN6O — CID 121312688

IUPAC3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCc4c(Cl)cccc4C3)n2)c1
InChIInChI=1S/C20H19ClN6O/c1-22-18(28)13-4-2-6-15(10-13)25-19-23-12-24-20(26-19)27-9-8-16-14(11-27)5-3-7-17(16)21/h2-7,10,12H,8-9,11H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyKFOVJLZMGHTEHG-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.19
Rot. Bonds4

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

3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312688) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312688
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCc4c(Cl)cccc4C3)n2)c1
InChIInChI=1S/C20H19ClN6O/c1-22-18(28)13-4-2-6-15(10-13)25-19-23-12-24-20(26-19)27-9-8-16-14(11-27)5-3-7-17(16)21/h2-7,10,12H,8-9,11H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyKFOVJLZMGHTEHG-UHFFFAOYSA-N
XLogP3.19
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312688) is 3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(Cl)cccc4C3)n2)c1.
What is the InChIKey of 3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is KFOVJLZMGHTEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-22-18(28)13-4-2-6-15(10-13)25-19-23-12-24-20(26-19)27-9-8-16-14(11-27)5-3-7-17(16)21/h2-7,10,12H,8-9,11H2,1H3,(H,22,28)(H,23,24,25,26).
What are the key properties of 3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 394.87 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).