5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine

C20H30N8O — CID 112945380

IUPAC5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3cnnc(NCCN4CCOCC4)n3)cc2)CC1
InChIInChI=1S/C20H30N8O/c1-26-8-10-28(11-9-26)18-4-2-17(3-5-18)23-19-16-22-25-20(24-19)21-6-7-27-12-14-29-15-13-27/h2-5,16H,6-15H2,1H3,(H2,21,23,24,25)
InChIKeyVEMHKJSMFHEGKP-UHFFFAOYSA-N
MW398.52 g/mol
LogP1.11
Rot. Bonds7

About 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine

5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112945380) has the molecular formula C20H30N8O and a molecular weight of 398.52 g/mol. Its IUPAC name is 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112945380
Molecular FormulaC20H30N8O
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC Name5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3cnnc(NCCN4CCOCC4)n3)cc2)CC1
InChIInChI=1S/C20H30N8O/c1-26-8-10-28(11-9-26)18-4-2-17(3-5-18)23-19-16-22-25-20(24-19)21-6-7-27-12-14-29-15-13-27/h2-5,16H,6-15H2,1H3,(H2,21,23,24,25)
InChIKeyVEMHKJSMFHEGKP-UHFFFAOYSA-N
XLogP1.11
TPSA81.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-N-(2-morpholin-4-ylethyl)-5-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945331
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944669
5-N-tert-butyl-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945299
5-N-(5-methyl-1,2-oxazol-3-yl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945415
3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112969007
5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945342
5-N-(2-ethyl-6-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945329
3-N-(2,6-dimethylphenyl)-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945153
3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945729
5-[4-(3-methylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine
CID 112945289
3-N-[2-(4-methoxyphenyl)ethyl]-5-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945103
5-N-[2-(4-methoxyphenyl)ethyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945274

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine (CID 112945380) is 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine is CN1CCN(c2ccc(Nc3cnnc(NCCN4CCOCC4)n3)cc2)CC1.
What is the InChIKey of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is VEMHKJSMFHEGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8O/c1-26-8-10-28(11-9-26)18-4-2-17(3-5-18)23-19-16-22-25-20(24-19)21-6-7-27-12-14-29-15-13-27/h2-5,16H,6-15H2,1H3,(H2,21,23,24,25).
What are the key properties of 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine?
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 398.52 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).