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

C15H17F6N7 — CID 144771046

IUPAC4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(NC(CC)C(F)(F)F)nc(-c2cncc(C(F)(F)F)n2)n1
InChIInChI=1S/C15H17F6N7/c1-3-5-23-12-26-11(8-6-22-7-10(24-8)15(19,20)21)27-13(28-12)25-9(4-2)14(16,17)18/h6-7,9H,3-5H2,1-2H3,(H2,23,25,26,27,28)
InChIKeyXMIRIJPQBXUCPU-UHFFFAOYSA-N
MW409.34 g/mol
LogP3.92
Rot. Bonds7

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

4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 144771046) has the molecular formula C15H17F6N7 and a molecular weight of 409.34 g/mol. Its IUPAC name is 4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine
PubChem CID144771046
Molecular FormulaC15H17F6N7
Molecular Weight409.34 g/mol
Exact Mass409.14
IUPAC Name4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine
SMILESCCCNc1nc(NC(CC)C(F)(F)F)nc(-c2cncc(C(F)(F)F)n2)n1
InChIInChI=1S/C15H17F6N7/c1-3-5-23-12-26-11(8-6-22-7-10(24-8)15(19,20)21)27-13(28-12)25-9(4-2)14(16,17)18/h6-7,9H,3-5H2,1-2H3,(H2,23,25,26,27,28)
InChIKeyXMIRIJPQBXUCPU-UHFFFAOYSA-N
XLogP3.92
TPSA88.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine (CID 144771046) is 4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine is CCCNc1nc(NC(CC)C(F)(F)F)nc(-c2cncc(C(F)(F)F)n2)n1.
What is the InChIKey of 4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is XMIRIJPQBXUCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6N7/c1-3-5-23-12-26-11(8-6-22-7-10(24-8)15(19,20)21)27-13(28-12)25-9(4-2)14(16,17)18/h6-7,9H,3-5H2,1-2H3,(H2,23,25,26,27,28).
What are the key properties of 4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine?
4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 409.34 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-propyl-2-N-(1,1,1-trifluorobutan-2-yl)-6-[6-(trifluoromethyl)pyrazin-2-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 144771046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).