3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine

C23H28N6 — CID 112963438

IUPAC3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3ccc(N4CCC(C)CC4)cc3)n2)cc1C
InChIInChI=1S/C23H28N6/c1-16-10-12-29(13-11-16)21-8-6-19(7-9-21)25-22-15-24-28-23(27-22)26-20-5-4-17(2)18(3)14-20/h4-9,14-16H,10-13H2,1-3H3,(H2,25,26,27,28)
InChIKeyUEMJGXUKABBIBO-UHFFFAOYSA-N
MW388.52 g/mol
LogP5.21
Rot. Bonds5

About 3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine

3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112963438) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112963438
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCc1ccc(Nc2nncc(Nc3ccc(N4CCC(C)CC4)cc3)n2)cc1C
InChIInChI=1S/C23H28N6/c1-16-10-12-29(13-11-16)21-8-6-19(7-9-21)25-22-15-24-28-23(27-22)26-20-5-4-17(2)18(3)14-20/h4-9,14-16H,10-13H2,1-3H3,(H2,25,26,27,28)
InChIKeyUEMJGXUKABBIBO-UHFFFAOYSA-N
XLogP5.21
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968968
N-(3,4-dimethylphenyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112942648
3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968965
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
5-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944667
5-N-(2,5-dimethylphenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963176
5-N-(3,4-dimethylphenyl)-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963308
5-N-(4-bromo-3-methylphenyl)-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963446
3-N-(3,4-dimethylphenyl)-5-N-(2,4,6-trimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963395
3-N-cyclopentyl-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941706
5-N-cyclopentyl-3-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112941515
3-N-(3,4-difluorophenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963384

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112963438) is 3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine is Cc1ccc(Nc2nncc(Nc3ccc(N4CCC(C)CC4)cc3)n2)cc1C.
What is the InChIKey of 3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is UEMJGXUKABBIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-16-10-12-29(13-11-16)21-8-6-19(7-9-21)25-22-15-24-28-23(27-22)26-20-5-4-17(2)18(3)14-20/h4-9,14-16H,10-13H2,1-3H3,(H2,25,26,27,28).
What are the key properties of 3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 388.52 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112963438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).