N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

C20H29N9O2 — CID 58865720

IUPACN'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)nc1
InChIInChI=1S/C20H29N9O2/c30-29(31)16-7-8-17(23-15-16)21-9-10-22-18-24-19(27-11-3-1-4-12-27)26-20(25-18)28-13-5-2-6-14-28/h7-8,15H,1-6,9-14H2,(H,21,23)(H,22,24,25,26)
InChIKeyUYFSNJHZLGQGHT-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.68
Rot. Bonds8

About N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine

N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (PubChem CID 58865720) has the molecular formula C20H29N9O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
PubChem CID58865720
Molecular FormulaC20H29N9O2
Molecular Weight427.51 g/mol
Exact Mass427.24
IUPAC NameN'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine
SMILESO=[N+]([O-])c1ccc(NCCNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)nc1
InChIInChI=1S/C20H29N9O2/c30-29(31)16-7-8-17(23-15-16)21-9-10-22-18-24-19(27-11-3-1-4-12-27)26-20(25-18)28-13-5-2-6-14-28/h7-8,15H,1-6,9-14H2,(H,21,23)(H,22,24,25,26)
InChIKeyUYFSNJHZLGQGHT-UHFFFAOYSA-N
XLogP2.68
TPSA125.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The IUPAC name of N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine (CID 58865720) is N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is O=[N+]([O-])c1ccc(NCCNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)nc1.
What is the InChIKey of N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
The InChIKey is UYFSNJHZLGQGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N9O2/c30-29(31)16-7-8-17(23-15-16)21-9-10-22-18-24-19(27-11-3-1-4-12-27)26-20(25-18)28-13-5-2-6-14-28/h7-8,15H,1-6,9-14H2,(H,21,23)(H,22,24,25,26).
What are the key properties of N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine?
N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine has a molecular weight of 427.51 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-N-(5-nitro-2-pyridinyl)ethane-1,2-diamine is sourced from PubChem (CID 58865720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).