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

C16H22N6O — CID 155566439

IUPAC4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCc1ccc(OCc2nc(N)nc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C16H22N6O/c1-12-3-5-13(6-4-12)23-11-14-18-15(17)20-16(19-14)22-9-7-21(2)8-10-22/h3-6H,7-11H2,1-2H3,(H2,17,18,19,20)
InChIKeyKNFUPQYGUNLNSF-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.09
Rot. Bonds4

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

4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 155566439) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID155566439
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCc1ccc(OCc2nc(N)nc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C16H22N6O/c1-12-3-5-13(6-4-12)23-11-14-18-15(17)20-16(19-14)22-9-7-21(2)8-10-22/h3-6H,7-11H2,1-2H3,(H2,17,18,19,20)
InChIKeyKNFUPQYGUNLNSF-UHFFFAOYSA-N
XLogP1.09
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 155566439) is 4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is Cc1ccc(OCc2nc(N)nc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is KNFUPQYGUNLNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-12-3-5-13(6-4-12)23-11-14-18-15(17)20-16(19-14)22-9-7-21(2)8-10-22/h3-6H,7-11H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 314.39 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 155566439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).