2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine

C16H23N7 — CID 666466

IUPAC2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1
InChIInChI=1S/C16H23N7/c1-12-3-5-13(6-4-12)18-16-20-14(19-15(17)21-16)11-23-9-7-22(2)8-10-23/h3-6H,7-11H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyTVSLXFQILQESSJ-UHFFFAOYSA-N
MW313.41 g/mol
LogP1.25
Rot. Bonds4

About 2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine

2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 666466) has the molecular formula C16H23N7 and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID666466
Molecular FormulaC16H23N7
Molecular Weight313.41 g/mol
Exact Mass313.20
IUPAC Name2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1
InChIInChI=1S/C16H23N7/c1-12-3-5-13(6-4-12)18-16-20-14(19-15(17)21-16)11-23-9-7-22(2)8-10-23/h3-6H,7-11H2,1-2H3,(H3,17,18,19,20,21)
InChIKeyTVSLXFQILQESSJ-UHFFFAOYSA-N
XLogP1.25
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine (CID 666466) is 2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine is Cc1ccc(Nc2nc(N)nc(CN3CCN(C)CC3)n2)cc1.
What is the InChIKey of 2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is TVSLXFQILQESSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7/c1-12-3-5-13(6-4-12)18-16-20-14(19-15(17)21-16)11-23-9-7-22(2)8-10-23/h3-6H,7-11H2,1-2H3,(H3,17,18,19,20,21).
What are the key properties of 2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine?
2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 313.41 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 666466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).