N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine

C13H10Cl6N12 — CID 20526076

IUPACN,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine
SMILESClc1nc(Cl)nc(NCCN(CCNc2nc(Cl)nc(Cl)n2)c2nc(Cl)nc(Cl)n2)n1
InChIInChI=1S/C13H10Cl6N12/c14-5-22-6(15)26-11(25-5)20-1-3-31(13-29-9(18)24-10(19)30-13)4-2-21-12-27-7(16)23-8(17)28-12/h1-4H2,(H,20,22,25,26)(H,21,23,27,28)
InChIKeyAQTOLCUAIPWMHR-UHFFFAOYSA-N
MW547.03 g/mol
LogP3.19
Rot. Bonds9

About N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine

N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine (PubChem CID 20526076) has the molecular formula C13H10Cl6N12 and a molecular weight of 547.03 g/mol. Its IUPAC name is N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine
PubChem CID20526076
Molecular FormulaC13H10Cl6N12
Molecular Weight547.03 g/mol
Exact Mass543.93
IUPAC NameN,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine
SMILESClc1nc(Cl)nc(NCCN(CCNc2nc(Cl)nc(Cl)n2)c2nc(Cl)nc(Cl)n2)n1
InChIInChI=1S/C13H10Cl6N12/c14-5-22-6(15)26-11(25-5)20-1-3-31(13-29-9(18)24-10(19)30-13)4-2-21-12-27-7(16)23-8(17)28-12/h1-4H2,(H,20,22,25,26)(H,21,23,27,28)
InChIKeyAQTOLCUAIPWMHR-UHFFFAOYSA-N
XLogP3.19
TPSA143.31 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.03
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine (CID 20526076) is N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine is Clc1nc(Cl)nc(NCCN(CCNc2nc(Cl)nc(Cl)n2)c2nc(Cl)nc(Cl)n2)n1.
What is the InChIKey of N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine?
The InChIKey is AQTOLCUAIPWMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl6N12/c14-5-22-6(15)26-11(25-5)20-1-3-31(13-29-9(18)24-10(19)30-13)4-2-21-12-27-7(16)23-8(17)28-12/h1-4H2,(H,20,22,25,26)(H,21,23,27,28).
What are the key properties of N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine?
N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine has a molecular weight of 547.03 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4,6-dichloro-1,3,5-triazin-2-yl)-N'-[2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 20526076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).