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

C12H20F3N7 — CID 3041967

IUPAC2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(CCCNc2nc(N)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H20F3N7/c1-21-5-7-22(8-6-21)4-2-3-17-11-19-9(12(13,14)15)18-10(16)20-11/h2-8H2,1H3,(H3,16,17,18,19,20)
InChIKeyLLXVLVYLHQHAOZ-UHFFFAOYSA-N
MW319.34 g/mol
LogP0.52
Rot. Bonds5

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

2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3041967) has the molecular formula C12H20F3N7 and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID3041967
Molecular FormulaC12H20F3N7
Molecular Weight319.34 g/mol
Exact Mass319.17
IUPAC Name2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(CCCNc2nc(N)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H20F3N7/c1-21-5-7-22(8-6-21)4-2-3-17-11-19-9(12(13,14)15)18-10(16)20-11/h2-8H2,1H3,(H3,16,17,18,19,20)
InChIKeyLLXVLVYLHQHAOZ-UHFFFAOYSA-N
XLogP0.52
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (CID 3041967) is 2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is CN1CCN(CCCNc2nc(N)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is LLXVLVYLHQHAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N7/c1-21-5-7-22(8-6-21)4-2-3-17-11-19-9(12(13,14)15)18-10(16)20-11/h2-8H2,1H3,(H3,16,17,18,19,20).
What are the key properties of 2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 319.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(4-methylpiperazin-1-yl)propyl]-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3041967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).