N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine

C14H14F3N3O3 — CID 176704946

IUPACN-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC#CCOc1cc(C(F)(F)F)nc(NC2CCC3COC2O3)n1
InChIInChI=1S/C14H14F3N3O3/c1-2-5-21-11-6-10(14(15,16)17)19-13(20-11)18-9-4-3-8-7-22-12(9)23-8/h1,6,8-9,12H,3-5,7H2,(H,18,19,20)
InChIKeyLTOUCFPFXZHRDX-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.82
Rot. Bonds4

About N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine

N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 176704946) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID176704946
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC NameN-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine
SMILESC#CCOc1cc(C(F)(F)F)nc(NC2CCC3COC2O3)n1
InChIInChI=1S/C14H14F3N3O3/c1-2-5-21-11-6-10(14(15,16)17)19-13(20-11)18-9-4-3-8-7-22-12(9)23-8/h1,6,8-9,12H,3-5,7H2,(H,18,19,20)
InChIKeyLTOUCFPFXZHRDX-UHFFFAOYSA-N
XLogP1.82
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine (CID 176704946) is N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine is C#CCOc1cc(C(F)(F)F)nc(NC2CCC3COC2O3)n1.
What is the InChIKey of N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LTOUCFPFXZHRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-2-5-21-11-6-10(14(15,16)17)19-13(20-11)18-9-4-3-8-7-22-12(9)23-8/h1,6,8-9,12H,3-5,7H2,(H,18,19,20).
What are the key properties of N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine?
N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 329.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 176704946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).