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

C17H22Cl2N6O — CID 164615243

IUPAC4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCC(Oc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C17H22Cl2N6O/c1-3-14(26-11-4-5-12(18)13(19)10-11)15-21-16(20)23-17(22-15)25-8-6-24(2)7-9-25/h4-5,10,14H,3,6-9H2,1-2H3,(H2,20,21,22,23)
InChIKeyQGHSFQANOLSQGB-UHFFFAOYSA-N
MW397.31 g/mol
LogP3.04
Rot. Bonds5

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

4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 164615243) has the molecular formula C17H22Cl2N6O and a molecular weight of 397.31 g/mol. Its IUPAC name is 4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID164615243
Molecular FormulaC17H22Cl2N6O
Molecular Weight397.31 g/mol
Exact Mass396.12
IUPAC Name4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCC(Oc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C17H22Cl2N6O/c1-3-14(26-11-4-5-12(18)13(19)10-11)15-21-16(20)23-17(22-15)25-8-6-24(2)7-9-25/h4-5,10,14H,3,6-9H2,1-2H3,(H2,20,21,22,23)
InChIKeyQGHSFQANOLSQGB-UHFFFAOYSA-N
XLogP3.04
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 164615243) is 4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CCC(Oc1ccc(Cl)c(Cl)c1)c1nc(N)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is QGHSFQANOLSQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6O/c1-3-14(26-11-4-5-12(18)13(19)10-11)15-21-16(20)23-17(22-15)25-8-6-24(2)7-9-25/h4-5,10,14H,3,6-9H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 397.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dichlorophenoxy)propyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 164615243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).