5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine

C21H20N6 — CID 112964994

IUPAC5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(Nc3cccc4cccnc34)n2)c(C)c1
InChIInChI=1S/C21H20N6/c1-13-10-14(2)19(15(3)11-13)26-21-25-18(12-23-27-21)24-17-8-4-6-16-7-5-9-22-20(16)17/h4-12H,1-3H3,(H2,24,25,26,27)
InChIKeyXONBJQDCMXXTJJ-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.83
Rot. Bonds4

About 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine

5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112964994) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112964994
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCc1cc(C)c(Nc2nncc(Nc3cccc4cccnc34)n2)c(C)c1
InChIInChI=1S/C21H20N6/c1-13-10-14(2)19(15(3)11-13)26-21-25-18(12-23-27-21)24-17-8-4-6-16-7-5-9-22-20(16)17/h4-12H,1-3H3,(H2,24,25,26,27)
InChIKeyXONBJQDCMXXTJJ-UHFFFAOYSA-N
XLogP4.83
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(3,5-dimethylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112963620
3-N-(2,5-dimethylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112963276
3-N-(5-methyl-1,2-oxazol-3-yl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969357
3-N-(2-propan-2-ylphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112964734
3-N-(3-fluorophenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969109
3-N-(4-methoxyphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112967432
5-N-(2,3-dichlorophenyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969366
5-N-(2,4-difluorophenyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969359
3-N-quinolin-8-yl-5-N-[2-(trifluoromethyl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968165
3-N-(2-propan-2-yloxyphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112967833
3-N-(2,4-dimethoxyphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112968061
5-N-(3-fluorophenyl)-3-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112969076

Frequently Asked Questions

What is the IUPAC name of 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine (CID 112964994) is 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is Cc1cc(C)c(Nc2nncc(Nc3cccc4cccnc34)n2)c(C)c1.
What is the InChIKey of 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is XONBJQDCMXXTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6/c1-13-10-14(2)19(15(3)11-13)26-21-25-18(12-23-27-21)24-17-8-4-6-16-7-5-9-22-20(16)17/h4-12H,1-3H3,(H2,24,25,26,27).
What are the key properties of 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 356.43 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-quinolin-8-yl-3-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112964994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).