4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C17H22Cl2N6O — CID 164613297

IUPAC4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(N)nc(CCCOc3cc(Cl)ccc3Cl)n2)CC1
InChIInChI=1S/C17H22Cl2N6O/c1-24-6-8-25(9-7-24)17-22-15(21-16(20)23-17)3-2-10-26-14-11-12(18)4-5-13(14)19/h4-5,11H,2-3,6-10H2,1H3,(H2,20,21,22,23)
InChIKeyOAYFFKDPUNMJMP-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.52
Rot. Bonds6

About 4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 164613297) has the molecular formula C17H22Cl2N6O and a molecular weight of 397.31 g/mol. Its IUPAC name is 4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID164613297
Molecular FormulaC17H22Cl2N6O
Molecular Weight397.31 g/mol
Exact Mass396.12
IUPAC Name4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(N)nc(CCCOc3cc(Cl)ccc3Cl)n2)CC1
InChIInChI=1S/C17H22Cl2N6O/c1-24-6-8-25(9-7-24)17-22-15(21-16(20)23-17)3-2-10-26-14-11-12(18)4-5-13(14)19/h4-5,11H,2-3,6-10H2,1H3,(H2,20,21,22,23)
InChIKeyOAYFFKDPUNMJMP-UHFFFAOYSA-N
XLogP2.52
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 164613297) is 4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CN1CCN(c2nc(N)nc(CCCOc3cc(Cl)ccc3Cl)n2)CC1.
What is the InChIKey of 4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is OAYFFKDPUNMJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6O/c1-24-6-8-25(9-7-24)17-22-15(21-16(20)23-17)3-2-10-26-14-11-12(18)4-5-13(14)19/h4-5,11H,2-3,6-10H2,1H3,(H2,20,21,22,23).
What are the key properties of 4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 397.31 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 164613297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).