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

C16H21ClN6O — CID 155558408

IUPAC4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCc1cc(Cl)ccc1OCc1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C16H21ClN6O/c1-11-9-12(17)3-4-13(11)24-10-14-19-15(18)21-16(20-14)23-7-5-22(2)6-8-23/h3-4,9H,5-8,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyHJUULADZDAQJAD-UHFFFAOYSA-N
MW348.84 g/mol
LogP1.75
Rot. Bonds4

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

4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 155558408) has the molecular formula C16H21ClN6O and a molecular weight of 348.84 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID155558408
Molecular FormulaC16H21ClN6O
Molecular Weight348.84 g/mol
Exact Mass348.15
IUPAC Name4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCc1cc(Cl)ccc1OCc1nc(N)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C16H21ClN6O/c1-11-9-12(17)3-4-13(11)24-10-14-19-15(18)21-16(20-14)23-7-5-22(2)6-8-23/h3-4,9H,5-8,10H2,1-2H3,(H2,18,19,20,21)
InChIKeyHJUULADZDAQJAD-UHFFFAOYSA-N
XLogP1.75
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.84
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 155558408) is 4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is Cc1cc(Cl)ccc1OCc1nc(N)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is HJUULADZDAQJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O/c1-11-9-12(17)3-4-13(11)24-10-14-19-15(18)21-16(20-14)23-7-5-22(2)6-8-23/h3-4,9H,5-8,10H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 348.84 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methylphenoxy)methyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 155558408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).