6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine

C11H18F3N5O — CID 80845777

IUPAC6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine
SMILESCCCNc1cc(NCCOCC(F)(F)F)nc(N)n1
InChIInChI=1S/C11H18F3N5O/c1-2-3-16-8-6-9(19-10(15)18-8)17-4-5-20-7-11(12,13)14/h6H,2-5,7H2,1H3,(H4,15,16,17,18,19)
InChIKeyLUEMEPLHPJYJEJ-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.87
Rot. Bonds8

About 6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine

6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine (PubChem CID 80845777) has the molecular formula C11H18F3N5O and a molecular weight of 293.29 g/mol. Its IUPAC name is 6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine
PubChem CID80845777
Molecular FormulaC11H18F3N5O
Molecular Weight293.29 g/mol
Exact Mass293.15
IUPAC Name6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine
SMILESCCCNc1cc(NCCOCC(F)(F)F)nc(N)n1
InChIInChI=1S/C11H18F3N5O/c1-2-3-16-8-6-9(19-10(15)18-8)17-4-5-20-7-11(12,13)14/h6H,2-5,7H2,1H3,(H4,15,16,17,18,19)
InChIKeyLUEMEPLHPJYJEJ-UHFFFAOYSA-N
XLogP1.87
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine (CID 80845777) is 6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine is CCCNc1cc(NCCOCC(F)(F)F)nc(N)n1.
What is the InChIKey of 6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine?
The InChIKey is LUEMEPLHPJYJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N5O/c1-2-3-16-8-6-9(19-10(15)18-8)17-4-5-20-7-11(12,13)14/h6H,2-5,7H2,1H3,(H4,15,16,17,18,19).
What are the key properties of 6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine?
6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine has a molecular weight of 293.29 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 80845777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).