5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine

C21H31N7O — CID 112945291

IUPAC5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine
SMILESCc1cccc(N2CCN(c3cnnc(NCCN4CCOCC4)n3)CC2)c1C
InChIInChI=1S/C21H31N7O/c1-17-4-3-5-19(18(17)2)27-8-10-28(11-9-27)20-16-23-25-21(24-20)22-6-7-26-12-14-29-15-13-26/h3-5,16H,6-15H2,1-2H3,(H,22,24,25)
InChIKeyWFBJOXJNTQNBDW-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.56
Rot. Bonds6

About 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine (PubChem CID 112945291) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine
PubChem CID112945291
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine
SMILESCc1cccc(N2CCN(c3cnnc(NCCN4CCOCC4)n3)CC2)c1C
InChIInChI=1S/C21H31N7O/c1-17-4-3-5-19(18(17)2)27-8-10-28(11-9-27)20-16-23-25-21(24-20)22-6-7-26-12-14-29-15-13-26/h3-5,16H,6-15H2,1-2H3,(H,22,24,25)
InChIKeyWFBJOXJNTQNBDW-UHFFFAOYSA-N
XLogP1.56
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine with MolForge

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Related Compounds

5-[4-(3-methylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine
CID 112945289
1-[4-[3-(2-morpholin-4-ylethylamino)-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112945249
5-(2,3-dihydroindol-1-yl)-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine
CID 112945318
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
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylphenyl)-1,2,4-triazin-3-amine
CID 112957426
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5-diamine
CID 19153551
5-N-(3-chloro-2-methylphenyl)-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945342
5-morpholin-4-yl-N-pentyl-1,2,4-triazin-3-amine
CID 112944097
N-(3,4-difluorophenyl)-5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957453
5-N-tert-butyl-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945299
4-(4-ethylpiperazin-1-yl)-6-methyl-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine
CID 112913275

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine (CID 112945291) is 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine is Cc1cccc(N2CCN(c3cnnc(NCCN4CCOCC4)n3)CC2)c1C.
What is the InChIKey of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine?
The InChIKey is WFBJOXJNTQNBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-17-4-3-5-19(18(17)2)27-8-10-28(11-9-27)20-16-23-25-21(24-20)22-6-7-26-12-14-29-15-13-26/h3-5,16H,6-15H2,1-2H3,(H,22,24,25).
What are the key properties of 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine?
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine has a molecular weight of 397.53 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112945291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).