2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine

C16H15F3N6O — CID 57391535

IUPAC2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine
SMILESCc1ncc(Cn2cc(COc3cccc(C(F)(F)F)c3)nn2)c(N)n1
InChIInChI=1S/C16H15F3N6O/c1-10-21-6-11(15(20)22-10)7-25-8-13(23-24-25)9-26-14-4-2-3-12(5-14)16(17,18)19/h2-6,8H,7,9H2,1H3,(H2,20,21,22)
InChIKeyPHHUIXFHLLWCOE-UHFFFAOYSA-N
MW364.33 g/mol
LogP2.60
Rot. Bonds5

About 2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine

2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine (PubChem CID 57391535) has the molecular formula C16H15F3N6O and a molecular weight of 364.33 g/mol. Its IUPAC name is 2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine
PubChem CID57391535
Molecular FormulaC16H15F3N6O
Molecular Weight364.33 g/mol
Exact Mass364.13
IUPAC Name2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine
SMILESCc1ncc(Cn2cc(COc3cccc(C(F)(F)F)c3)nn2)c(N)n1
InChIInChI=1S/C16H15F3N6O/c1-10-21-6-11(15(20)22-10)7-25-8-13(23-24-25)9-26-14-4-2-3-12(5-14)16(17,18)19/h2-6,8H,7,9H2,1H3,(H2,20,21,22)
InChIKeyPHHUIXFHLLWCOE-UHFFFAOYSA-N
XLogP2.60
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine (CID 57391535) is 2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine is Cc1ncc(Cn2cc(COc3cccc(C(F)(F)F)c3)nn2)c(N)n1.
What is the InChIKey of 2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine?
The InChIKey is PHHUIXFHLLWCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O/c1-10-21-6-11(15(20)22-10)7-25-8-13(23-24-25)9-26-14-4-2-3-12(5-14)16(17,18)19/h2-6,8H,7,9H2,1H3,(H2,20,21,22).
What are the key properties of 2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine?
2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine has a molecular weight of 364.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[[3-(trifluoromethyl)phenoxy]methyl]triazol-1-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 57391535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).