2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine

C17H16F3N5O3 — CID 136553152

IUPAC2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
SMILESCOc1ncc(-c2noc(C(C)(C)Oc3ccc(C(F)(F)F)cc3)n2)c(N)n1
InChIInChI=1S/C17H16F3N5O3/c1-16(2,27-10-6-4-9(5-7-10)17(18,19)20)14-24-13(25-28-14)11-8-22-15(26-3)23-12(11)21/h4-8H,1-3H3,(H2,21,22,23)
InChIKeyOAZZHKCYMOJRFV-UHFFFAOYSA-N
MW395.34 g/mol
LogP3.45
Rot. Bonds5

About 2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine

2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine (PubChem CID 136553152) has the molecular formula C17H16F3N5O3 and a molecular weight of 395.34 g/mol. Its IUPAC name is 2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
PubChem CID136553152
Molecular FormulaC17H16F3N5O3
Molecular Weight395.34 g/mol
Exact Mass395.12
IUPAC Name2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine
SMILESCOc1ncc(-c2noc(C(C)(C)Oc3ccc(C(F)(F)F)cc3)n2)c(N)n1
InChIInChI=1S/C17H16F3N5O3/c1-16(2,27-10-6-4-9(5-7-10)17(18,19)20)14-24-13(25-28-14)11-8-22-15(26-3)23-12(11)21/h4-8H,1-3H3,(H2,21,22,23)
InChIKeyOAZZHKCYMOJRFV-UHFFFAOYSA-N
XLogP3.45
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine (CID 136553152) is 2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine is COc1ncc(-c2noc(C(C)(C)Oc3ccc(C(F)(F)F)cc3)n2)c(N)n1.
What is the InChIKey of 2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine?
The InChIKey is OAZZHKCYMOJRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3/c1-16(2,27-10-6-4-9(5-7-10)17(18,19)20)14-24-13(25-28-14)11-8-22-15(26-3)23-12(11)21/h4-8H,1-3H3,(H2,21,22,23).
What are the key properties of 2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine?
2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine has a molecular weight of 395.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[5-[2-[4-(trifluoromethyl)phenoxy]propan-2-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 136553152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).