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

C16H20Cl2N6O — CID 164611003

IUPAC4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C16H20Cl2N6O/c1-10(25-13-8-11(17)7-12(18)9-13)14-20-15(19)22-16(21-14)24-5-3-23(2)4-6-24/h7-10H,3-6H2,1-2H3,(H2,19,20,21,22)
InChIKeyQNJWSDSFSUZCCQ-UHFFFAOYSA-N
MW383.28 g/mol
LogP2.65
Rot. Bonds4

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

4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 164611003) has the molecular formula C16H20Cl2N6O and a molecular weight of 383.28 g/mol. Its IUPAC name is 4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID164611003
Molecular FormulaC16H20Cl2N6O
Molecular Weight383.28 g/mol
Exact Mass382.11
IUPAC Name4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C16H20Cl2N6O/c1-10(25-13-8-11(17)7-12(18)9-13)14-20-15(19)22-16(21-14)24-5-3-23(2)4-6-24/h7-10H,3-6H2,1-2H3,(H2,19,20,21,22)
InChIKeyQNJWSDSFSUZCCQ-UHFFFAOYSA-N
XLogP2.65
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 164611003) is 4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CC(Oc1cc(Cl)cc(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is QNJWSDSFSUZCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N6O/c1-10(25-13-8-11(17)7-12(18)9-13)14-20-15(19)22-16(21-14)24-5-3-23(2)4-6-24/h7-10H,3-6H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 383.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dichlorophenoxy)ethyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 164611003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).