4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile

C12H7F3N4O — CID 115467627

IUPAC4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ncncc2N)c(C(F)(F)F)c1
InChIInChI=1S/C12H7F3N4O/c13-12(14,15)8-3-7(4-16)1-2-10(8)20-11-9(17)5-18-6-19-11/h1-3,5-6H,17H2
InChIKeyWQNXIMDZMYEXBY-UHFFFAOYSA-N
MW280.21 g/mol
LogP2.74
Rot. Bonds2

About 4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile

4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile (PubChem CID 115467627) has the molecular formula C12H7F3N4O and a molecular weight of 280.21 g/mol. Its IUPAC name is 4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile
PubChem CID115467627
Molecular FormulaC12H7F3N4O
Molecular Weight280.21 g/mol
Exact Mass280.06
IUPAC Name4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Oc2ncncc2N)c(C(F)(F)F)c1
InChIInChI=1S/C12H7F3N4O/c13-12(14,15)8-3-7(4-16)1-2-10(8)20-11-9(17)5-18-6-19-11/h1-3,5-6H,17H2
InChIKeyWQNXIMDZMYEXBY-UHFFFAOYSA-N
XLogP2.74
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile (CID 115467627) is 4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(Oc2ncncc2N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile?
The InChIKey is WQNXIMDZMYEXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N4O/c13-12(14,15)8-3-7(4-16)1-2-10(8)20-11-9(17)5-18-6-19-11/h1-3,5-6H,17H2.
What are the key properties of 4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile?
4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile has a molecular weight of 280.21 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminopyrimidin-4-yl)oxy-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115467627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).