3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine

C21H20N6O — CID 112954532

IUPAC3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2nncc(Nc3cccc4cccnc34)n2)cc1
InChIInChI=1S/C21H20N6O/c1-28-17-9-7-15(8-10-17)11-13-23-21-26-19(14-24-27-21)25-18-6-2-4-16-5-3-12-22-20(16)18/h2-10,12,14H,11,13H2,1H3,(H2,23,25,26,27)
InChIKeySBFCIBHVABHQPU-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.83
Rot. Bonds7

About 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine

3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine (PubChem CID 112954532) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
PubChem CID112954532
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
SMILESCOc1ccc(CCNc2nncc(Nc3cccc4cccnc34)n2)cc1
InChIInChI=1S/C21H20N6O/c1-28-17-9-7-15(8-10-17)11-13-23-21-26-19(14-24-27-21)25-18-6-2-4-16-5-3-12-22-20(16)18/h2-10,12,14H,11,13H2,1H3,(H2,23,25,26,27)
InChIKeySBFCIBHVABHQPU-UHFFFAOYSA-N
XLogP3.83
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(2-phenylethyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112953065
3-N-(4-methoxyphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112967432
5-N-(2,3-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954480
5-N-(2-ethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954508
3-N-(2,4-dimethoxyphenyl)-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine
CID 112968061
5-N-(2,4-dimethoxyphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954514
5-N-(2,5-dimethylphenyl)-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954476
5-N-[2-(3-methoxyphenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954114
5-N-(2-tert-butylphenyl)-3-N-[2-(3-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954272
2-N-[(4-methoxyphenyl)methyl]-6-methyl-4-N-quinolin-8-ylpyrimidine-2,4-diamine
CID 112918650
3-N-(2,3-dimethylphenyl)-5-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954371
5-N-[2-(3-chlorophenyl)ethyl]-3-N-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112954466

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine (CID 112954532) is 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine is COc1ccc(CCNc2nncc(Nc3cccc4cccnc34)n2)cc1.
What is the InChIKey of 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
The InChIKey is SBFCIBHVABHQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c1-28-17-9-7-15(8-10-17)11-13-23-21-26-19(14-24-27-21)25-18-6-2-4-16-5-3-12-22-20(16)18/h2-10,12,14H,11,13H2,1H3,(H2,23,25,26,27).
What are the key properties of 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine?
3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine has a molecular weight of 372.43 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-methoxyphenyl)ethyl]-5-N-quinolin-8-yl-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112954532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).