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

C16H20F3N3O4 — CID 176704945

IUPACN-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine;methoxymethane
SMILESC#CCOc1cc(C(F)(F)F)nc(NC2CCC3COC2O3)n1.COC
InChIInChI=1S/C14H14F3N3O3.C2H6O/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;1-3-2/h1,6,8-9,12H,3-5,7H2,(H,18,19,20);1-2H3
InChIKeySACDHVOVOVEWNC-UHFFFAOYSA-N
MW375.35 g/mol
LogP2.09
Rot. Bonds4

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

N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine;methoxymethane (PubChem CID 176704945) has the molecular formula C16H20F3N3O4 and a molecular weight of 375.35 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;methoxymethane.

Molecular Properties

Compound NameN-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine;methoxymethane
PubChem CID176704945
Molecular FormulaC16H20F3N3O4
Molecular Weight375.35 g/mol
Exact Mass375.14
IUPAC NameN-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine;methoxymethane
SMILESC#CCOc1cc(C(F)(F)F)nc(NC2CCC3COC2O3)n1.COC
InChIInChI=1S/C14H14F3N3O3.C2H6O/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;1-3-2/h1,6,8-9,12H,3-5,7H2,(H,18,19,20);1-2H3
InChIKeySACDHVOVOVEWNC-UHFFFAOYSA-N
XLogP2.09
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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;methoxymethane?
The IUPAC name of N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine;methoxymethane (CID 176704945) is N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine;methoxymethane.
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;methoxymethane?
The canonical SMILES for N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine;methoxymethane is C#CCOc1cc(C(F)(F)F)nc(NC2CCC3COC2O3)n1.COC.
What is the InChIKey of N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine;methoxymethane?
The InChIKey is SACDHVOVOVEWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3.C2H6O/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;1-3-2/h1,6,8-9,12H,3-5,7H2,(H,18,19,20);1-2H3.
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;methoxymethane?
N-(6,8-dioxabicyclo[3.2.1]octan-4-yl)-4-prop-2-ynoxy-6-(trifluoromethyl)pyrimidin-2-amine;methoxymethane has a molecular weight of 375.35 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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;methoxymethane is sourced from PubChem (CID 176704945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).