3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine

C22H26N6O — CID 112951804

IUPAC3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1nncc(Nc2ccccc2N2CCOCC2)n1
InChIInChI=1S/C22H26N6O/c1-2-27(17-18-8-4-3-5-9-18)22-25-21(16-23-26-22)24-19-10-6-7-11-20(19)28-12-14-29-15-13-28/h3-11,16H,2,12-15,17H2,1H3,(H,24,25,26)
InChIKeyBLHWHGBKWUOSRK-UHFFFAOYSA-N
MW390.49 g/mol
LogP3.48
Rot. Bonds7

About 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112951804) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112951804
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(Cc1ccccc1)c1nncc(Nc2ccccc2N2CCOCC2)n1
InChIInChI=1S/C22H26N6O/c1-2-27(17-18-8-4-3-5-9-18)22-25-21(16-23-26-22)24-19-10-6-7-11-20(19)28-12-14-29-15-13-28/h3-11,16H,2,12-15,17H2,1H3,(H,24,25,26)
InChIKeyBLHWHGBKWUOSRK-UHFFFAOYSA-N
XLogP3.48
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-methyl-5-N-(2-morpholin-4-ylphenyl)-3-N-(2-pyridin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112954784
5-N-(2-fluorophenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965414
5-N-(2,3-dimethylphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963863
3-N-(5-chloro-2-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966351
5-N-(4-methylphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962217
3-N-(3-methylphenyl)-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962114
5-N-(4-ethoxyphenyl)-3-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967586
3-N-benzyl-5-N-(3-bromophenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951809
N-benzyl-N-ethyl-5-(4-ethylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112946145
3-N-benzyl-5-N-(3,4-dimethoxyphenyl)-3-N-ethyl-1,2,4-triazine-3,5-diamine
CID 112951788
N-benzyl-N-ethyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942585
2-methyl-4-N-(2-morpholin-4-ylphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112873778

Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112951804) is 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine is CCN(Cc1ccccc1)c1nncc(Nc2ccccc2N2CCOCC2)n1.
What is the InChIKey of 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BLHWHGBKWUOSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c1-2-27(17-18-8-4-3-5-9-18)22-25-21(16-23-26-22)24-19-10-6-7-11-20(19)28-12-14-29-15-13-28/h3-11,16H,2,12-15,17H2,1H3,(H,24,25,26).
What are the key properties of 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 390.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-3-N-ethyl-5-N-(2-morpholin-4-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112951804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).