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

C25H30Cl2N6O — CID 177372252

IUPAC4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine
SMILESCCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C25H30Cl2N6O/c1-3-4-10-22(34-21-16-18(26)15-19(27)17-21)23-29-24(28-20-8-6-5-7-9-20)31-25(30-23)33-13-11-32(2)12-14-33/h5-9,15-17,22H,3-4,10-14H2,1-2H3,(H,28,29,30,31)
InChIKeyNZJUYULZIBPYPQ-UHFFFAOYSA-N
MW501.46 g/mol
LogP5.98
Rot. Bonds9

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

4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine (PubChem CID 177372252) has the molecular formula C25H30Cl2N6O and a molecular weight of 501.46 g/mol. Its IUPAC name is 4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine
PubChem CID177372252
Molecular FormulaC25H30Cl2N6O
Molecular Weight501.46 g/mol
Exact Mass500.19
IUPAC Name4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine
SMILESCCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C25H30Cl2N6O/c1-3-4-10-22(34-21-16-18(26)15-19(27)17-21)23-29-24(28-20-8-6-5-7-9-20)31-25(30-23)33-13-11-32(2)12-14-33/h5-9,15-17,22H,3-4,10-14H2,1-2H3,(H,28,29,30,31)
InChIKeyNZJUYULZIBPYPQ-UHFFFAOYSA-N
XLogP5.98
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.98
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)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine (CID 177372252) is 4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine is CCCCC(Oc1cc(Cl)cc(Cl)c1)c1nc(Nc2ccccc2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine?
The InChIKey is NZJUYULZIBPYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O/c1-3-4-10-22(34-21-16-18(26)15-19(27)17-21)23-29-24(28-20-8-6-5-7-9-20)31-25(30-23)33-13-11-32(2)12-14-33/h5-9,15-17,22H,3-4,10-14H2,1-2H3,(H,28,29,30,31).
What are the key properties of 4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine?
4-[1-(3,5-dichlorophenoxy)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine has a molecular weight of 501.46 g/mol, XLogP of 5.98, 9 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)pentyl]-6-(4-methylpiperazin-1-yl)-N-phenyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 177372252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).